Materials design of perovskite solid solutions for thermochemical applications

doi:10.17188/1475589

Title: Materials design of perovskite solid solutions for thermochemical applications

Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: Persson, Kristin

Contributors:

Other:

Vieten, Josua

Publication Date:: 2014-07-09

Report Number(s):: mp-1099990; mp-1076510; mp-1076631; mp-1076874; mp-1099873; mp-1076633; mp-1076512; mp-1076755; mp-1076754; mp-1099871; mp-1099750; mp-1076513; mp-1076875; mp-1099877; mp-1076751; mp-1099875; mp-1076630; mp-1076750; mp-1076871; mp-1099757; mp-1076878; mp-1076877; mp-1076637; mp-1076516; mp-1076759; mp-1076758; mp-1076638; mp-1076879; mp-1099762; mp-1076863; mp-1099763; mp-1076862; mp-1076741; mp-1099881; mp-1099761; mp-1076502; mp-1099887; mp-1099885; mp-1099764; mp-1076861; mp-1099886; mp-1099765; mp-1076628; mp-1076508; mp-1099889; mp-1076509; mp-1076866; mp-1076626; mp-1076505; mp-5229; mp-1076627; mp-1076747; mp-1099890; mp-1076610; mp-1099653; mp-1076611; mp-1099892; mp-1076854; mp-1076732; mp-1099778; mp-1099896; mp-1076614; mp-1076737; mp-1076858; mp-1099664; mp-1076600; mp-1099661; mp-1076601; mp-1099788; mp-1099668; mp-1099786; mp-1099665; mp-1076606; mp-1076848; mp-1099669; mp-1075997; mp-1076602; mp-1076724; mp-1076723; mp-1076603; mp-1075982; mp-1099674; mp-1099795; mp-1099675; mp-1099672; mp-1075984; mp-1076711; mp-1076831; mp-1099678; mp-1099799; mp-1099676; mp-1099798; mp-1076718; mp-1075987; mp-1075988; mp-1076836; mp-1075989; mp-1099682; mp-1099685; mp-1076821; mp-1099683; mp-1075973; mp-1076820; mp-1075974; mp-1099687; mp-1076827; mp-1076706; mp-1076829; mp-1075975; mp-1075976; mp-556076; mp-1099692; mp-1099696; mp-1075961; mp-1076810; mp-1099694; mp-1075962; mp-1099698; mp-1075968; mp-1075969; mp-1076812; mp-1075966; mp-1099583; mp-1075952; mp-1099588; mp-1076805; mp-1075953; mp-1075954; mp-1076800; mp-1075955; mp-1075956; mp-1076802; mp-1076470; mp-1076592; mp-1076351; mp-1077688; mp-1076598; mp-975138; mp-1076479; mp-1076359; mp-1076473; mp-1076595; mp-1076354; mp-1076597; mp-1099913; mp-1099912; mp-1076118; mp-1076119; mp-769926; mp-1076580; mp-1076460; mp-1077671; mp-1076581; mp-1077670; mp-1076224; mp-1076463; mp-1076342; mp-1076584; mp-1076222; mp-1076223; mp-4651; mp-1099923; mp-1076107; mp-1099808; mp-1099805; mp-1099927; mp-1077660; mp-1076570; mp-1076450; mp-1076455; mp-1076213; mp-1076214; mp-1076335; mp-1076215; mp-1076457; mp-1077667; mp-1076337; mp-1099810; mp-1099931; mp-1099932; mp-1076695; mp-1077663; mp-1076696; mp-1076454; mp-1099936; mp-1099812; mp-1099934; mp-1076338; mp-1076459; mp-1076217; mp-1077669; mp-1076218; mp-1099816; mp-1076219; mp-1099938; mp-1076680; mp-1076681; mp-1076444; mp-1076202; mp-1076323; mp-1076445; mp-1076203; mp-1076325; mp-1076688; mp-1076204; mp-1076205; mp-1099821; mp-1076561; mp-1076683; mp-1099943; mp-1099701; mp-1099822; mp-1076685; mp-1099946; mp-1099704; mp-1099702; mp-1099703; mp-1099824; mp-1099945; mp-1099708; mp-1076206; mp-1077659; mp-1076449; mp-1076207; mp-1099948; mp-1099827; mp-1076208; mp-975292; mp-1076797; mp-1076675; mp-1076796; mp-1097890; mp-1076557; mp-1076678; mp-1099832; mp-1076671; mp-1076792; mp-1099712; mp-1076431; mp-1099951; mp-1076674; mp-1097775; mp-1099831; mp-1099952; mp-19025; mp-1099837; mp-1099713; mp-1099956; mp-1076679; mp-1076438; mp-1076317; mp-1076439; mp-1076319; mp-1040472; mp-1040471; mp-1040469; mp-1076543; mp-1076664; mp-1076665; mp-1076545; mp-1076424; mp-1076546; mp-5827; mp-1076782; mp-1099601; mp-1099722; mp-1076540; mp-1099844; mp-1099602; mp-1099600; mp-1099847; mp-1099605; mp-1099606; mp-1099727; mp-1099724; mp-1099603; mp-1076548; mp-1076669; mp-1076428; mp-1076429; mp-755018; mp-1076890; mp-1077622; mp-1076896; mp-1076412; mp-1099972; mp-1076413; mp-1076898; mp-1076534; mp-1076776; mp-976446; mp-1076897; mp-1076656; mp-1076892; mp-1076891; mp-1099855; mp-1076894; mp-1076651; mp-1076652; mp-1099611; mp-1076893; mp-1076410; mp-1099974; mp-1099978; mp-1076659; mp-771930; mp-1099619; mp-1076418; mp-1100009; mp-1076885; mp-1076642; mp-1076521; mp-1099861; mp-1076401; mp-1076884; mp-1099862; mp-1076766; mp-1076765; mp-1076886; mp-1099860; mp-1099865; mp-1076881; mp-1099745; mp-1099624; mp-1076880; mp-1099742; mp-1099622; mp-1076761; mp-1099627; mp-1076408; mp-1076529; mp-19035; mp-1076409; mp-1099625; mp-1099867

DOE Contract Number:: EDCBEE; AC02-05CH11231

Product Type:: Collection

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Resource Relation:: Related Information: https://materialsproject.org/citing

Subject:: 36 MATERIALS SCIENCE

Keywords:: Sr2TiMnO6; Ba7Sr(CuO3)8; ICSD-162925; O3 Rb1 Ta1; La-Mn-O; Ca7MgTiMn7O20; ICSD-162924; BaSr7Fe6(CoO12)2; ICSD-162926; Sr3Ca5Mn7FeO20; Cr-K-Na-O-V; KNaW2O5; ICSD-165076; ICSD-201256; K2Na6V5Mo3O20; Ba2Sr6Ti7MnO24; Sr2TiMnO5; O3 Rb1 W1; La2Cr2O5; Ba-Fe-O-Sr; ICSD-28620; Sr5Ca3Ti5Mn3O20; Sr6Ca2Mn3(FeO4)5; Sr2Mn2O5; Sr5Ca3Ti3Mn5O20; SrCa7TiMn7O20; Sr2Cu2O5; BaSr7Ti8O20; Na2V2O5; Sr5Ca3Ti3Mn5O24; BaSr7Ti8O24; Sr2Ca2FeCo3O10; La7SmCo6(AgO10)2; Cr-Na-O; SrCa7TiMn7O24; Mg2Mn2O5; K-Nb-O; K4Na4Mo3W5O24; Ca7MgMn7FeO20; EuMnO3; Sr3Ca5Mn3Fe5O24; Eu2Cr2O5; Ca7MgMn7FeO24; KVO3; Ba4Sr4CoCu7O24; Ba-Cu-O-Sr; ICSD-99736; Na1 O3 Ta1; SrCaMn2O6; SrCaMn2O5; K5Na3Ta8O24; Sr2Ca6FeCo7O20; La7SmMn6(FeO10)2; Sm2Ag2O5; La7SmMn3(FeO4)5; K5Na3Nb5(WO8)3; K1 Mo1 O3; ICSD-23076; Sr2Ca6FeCo7O24; Cu-Eu-O; EuCoO3; Ba-Mn-O; K5Na3Nb6(WO12)2; La7SmV7CrO20; Ba3Sr5Co3Cu5O24; Cr-Eu-O; La7SmV7CrO24; ICSD-56093; Sr5Ca3Mn6(FeO12)2; NaCrO3; ICSD-56092; Ca7MgCo7CuO24; Ca7MgTiMn7O24; Mg2Cu2O5; Ca7MgCo7CuO20; SrCa3TiMn3O10; Ba-Co-O; Ba3Sr5Co4(CuO5)4; BaSr7Fe6(CoO10)2; ICSD-153174; KNa7V6Cr2O20; SrCa3TiMn3O12; Na2Mo2O5; KNa7V6Cr2O24; La7SmTi2V6O20; Rb2Nb2O5; BaSr7Ti5Mn3O20; SmCuO3; La4Sm4Co7AgO20; La7SmTi2V6O24; BaSr7Ti5Mn3O24; Ca1 O3 Ti1; Sr7CaFe7CoO20; Rb2Cr2O5; La1 Mn1 O3; La4Sm4Co7AgO24; CaCuO3; Sr6Ca2Fe3Co5O24; BaCuO3; ICSD-27970; Sr3Ca(Fe2O5)2; Ca-O-Ti; ICSD-27971; ICSD-27972; ICSD-27973; Sr7CaFe7CoO24; Sr4Ca4Fe3(CoO4)5; K4Na4MoW7O20; O-Rb-Ta; K4Na4MoW7O24; La7SmMn2(Fe3O10)2; La5Sm3Co7CuO24; LaAgO3; La5Sm3Co7CuO20; Sr4Ca4Mn5Fe3O20; Cr-Fe-La-O-Sm; Ba2Fe2O5; ICSD-28850; ICSD-28851; Ba3Sr5Co4(CuO6)4; ICSD-28610; Sr7CaTi5Mn3O20; ICSD-28852; ICSD-28611; Fe-Mg-O; ICSD-28853; ICSD-28612; Ba3Sr5Co3(CuO4)5; ICSD-28854; Sr4Ca4TiMn7O20; Sr7CaTi5Mn3O24; Ba1 Mn1 O3; KNaMo2O5; Ca2Cu2O5; SrCa7Mn7FeO24; Sr6Ca2Fe5Co3O20; SrCa7Mn7FeO20; Mg-Mn-O; ICSD-28613; LaNiO3; ICSD-28614; ICSD-28615; ICSD-28616; Sr2Ca2Fe(CoO4)3; Sr4Ca4TiMn7O24; ICSD-28617; ICSD-28618; SrCuO3; ICSD-28619; Sr2Ca6Fe3(CoO4)5; La7SmMn5Fe3O20; La7SmCo5Cu3O20; Sr6Ca2Fe5(CoO8)3; La7SmMn6(FeO12)2; KNa7V7CrO20; K-Mo-Na-O-V; K-Mo-Na-O-W; La-Mn-O-Sm; Sr3Ca5TiMn7O24; Ba4Sr4Co3Cu5O24; KNa7V7CrO24; Sm2Cu2O5; Mo-O-Rb; Sr3Ca5TiMn7O20; Ba-Fe-O; Cu-La-O; Sr5Ca3Mn6(FeO10)2; ICSD-181652; RbVO3; ICSD-28606; ICSD-28848; ICSD-28607; ICSD-28849; La6Sm2Cr5Fe3O20; ICSD-28608; ICSD-28609; Ba-Fe-Mn-O-Sr; Ba2Sr6Co5Cu3O20; Co2 O5 Sr2; K3Na5V3Mo5O24; La2Co2O5; BaSr7MnFe7O20; Sr2Ca2Mn(FeO4)3; Sr7CaMnFe7O20; K2Cr2O5; Ag-O-Sm; LaSm(NiO3)2; Fe-O-Sm; Ca-Co-Cu-Mg-O; ICSD-154344; ICSD-28918; Co-O-Sm; EuAgO3; Co-O-Sr; Sr7CaMnFe7O24; Sr5Ca3Mn4(FeO5)4; Sr3Ca5Mn4(FeO6)4; Ba2Sr6Co3Cu5O24; BaSr7MnFe7O24; ICSD-65090; ICSD-28917; KCrO3; La7SmMn7FeO20; La7SmCr2(Fe3O10)2; Sr6Ca2Mn5(FeO8)3; K1 O3 W1; Fe-La-O-Sm; KNa3V2(MoO5)2; La7SmCo6(CuO12)2; La7SmMn7FeO24; Ca-Fe-Mg-Mn-O; La-O-Sm-V; Sr7CaFe4(CoO6)4; Ba2Sr2Co(CuO4)3; Mg2Fe2O5; O-Sr-Ti; K-Na-Nb-O-W; MgCoO3; Ba-Mn-O-Sr-Ti; Sr5Ca3Fe2(Co3O10)2; K4Na4Nb3(WO4)5; La2Ni2O5; KNa7V7MoO20; ICSD-77060; KNa7V7MoO24; Ca-Co-Cu-O-Sr; Rb2Ta2O5; Mo-Na-O; Ba2Mn2O5; SrCa3(CoO3)4; Ba-Co-Cu-O-Sr; Eu2Ag2O5; ICSD-166225; La7SmMn3Fe5O24; Sr5Ca3Mn4(FeO6)4; Eu2Mn2O5; ICSD-27965; Eu2V2O5; ICSD-27966; ICSD-27967; ICSD-27968; ICSD-27969; La7SmNi6(AgO12)2; SrCa(CoO3)2; Sr6Ca2Fe3(CoO4)5; La4Sm4Co7CuO20; Ba1 O3 Ti1; La4Sm4Co7CuO24; Sr2Ca2TiMn3O12; Ca-Co-Fe-O-Sr; KNa3V2(MoO6)2; K2W2O5; Sr2Ca2TiMn3O10; ICSD-65089; ICSD-65088; Sr7CaFe4(CoO5)4; Mg2Ti2O5; Sr2Ca6Mn5Fe3O20; Ba1 Fe1 O3; Ba3Sr(CuO3)4; Sr7CaFe5Co3O20; Eu1 O3 V1; Sr5Ca3Fe2(CoO4)6; K4Na4VMo7O20; LaSmNi2O5; Sr2Ca6Mn5(FeO8)3; Sr3CaTi2Mn2O12; Sr3CaTi2Mn2O10; RbCrO3; La7Sm(Fe2O5)4; Sr3Ca5Mn3(FeO4)5; Na2W2O5; Sr2Ca2Mn3FeO12; K5Na3Nb7WO24; Cr1 Eu1 O3; Na2Ta2O5; K5Na3Nb7WO20; SmNiO3; RbNbO3; NaVO3; ICSD-76186; Ca-Cu-O; Sr5Ca3MnFe7O24; LaSm(CoO3)2; Sr2Ca2Co3CuO10; Sr2Ca2Mn3FeO10; Eu2Cu2O5; Sr2Ca2Co3CuO12; KNaMoWO5; Sr5Ca3MnFe7O20; La7SmMn4(FeO6)4; Ca-Co-Fe-Mg-O; KNaMoWO6; La7SmV8O24; Eu2Ti2O5; Sm2Cr2O5; K2Na2Mo3WO10; La5Sm3Ni7AgO24; K2Na2Mo3WO12; Ca-Mn-O-Sr; La7SmCo6(AgO12)2; Ba3Sr(Cu2O5)2; La7SmV8O

OSTI Identifier:: 1475589

DOI:: 10.17188/1475589

Citation Formats


                    Vieten, Josua, and Persson, Kristin. Materials design of perovskite solid solutions for thermochemical applications.  United States: N. p., 2014. 
        Web.  doi:10.17188/1475589.

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                    Vieten, Josua, & Persson, Kristin. Materials design of perovskite solid solutions for thermochemical applications.  United States.  doi:10.17188/1475589.

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                    Vieten, Josua, and Persson, Kristin. 2014.  
"Materials design of perovskite solid solutions for thermochemical applications".  United States.  doi:10.17188/1475589.  https://www.osti.gov/servlets/purl/1475589. Pub date:Wed Jul 09 00:00:00 EDT 2014

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@article{osti_1475589,

  title        = {Materials design of perovskite solid solutions for thermochemical applications},

  author       = {Vieten, Josua and Persson, Kristin},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1475589},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

Materials Data on BaMnO3 by Materials Project

The Materials Project

BaMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.85 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.02 Å. O2- ismore »

Materials Data on La7SmCo6(CuO10)2 by Materials Project

The Materials Project

SmLa7Co6(CuO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.67 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging frommore » 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.06 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.02 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.03 Å. There are twenty-four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.93–2.0

Materials Data on Sr7CaMn2(Fe3O10)2 by Materials Project

The Materials Project

Sr7CaMn2(Fe3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging frommore » 2.49–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.97 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.16 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.15 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.15 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.15 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.94 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.00 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are twenty-four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.24 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.24 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.29 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.24 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the fourteenth

Materials Data on Sr6Ca2Mn5Fe3O20 by Materials Project

The Materials Project

Sr6Ca2Mn5Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging frommore » 2.47–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.05 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.05 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.16 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.01 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.15 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.04 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.14 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.97 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. There are twenty inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the ninth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the eighteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the twentieth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ran

Materials Data on La5Sm3Cr8O20 by Materials Project

The Materials Project

Sm3La5Cr8O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.50 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.57 Å. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging frommore » 2.25–2.50 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.51 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.58 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.53 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.49 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.51 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.56 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.92 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.56 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.98 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.62 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.99 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.01 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.07 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.61 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.06 Å. In the thirteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the fourteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the fifteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.05 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.97 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.66 Å. In the eighteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the nineteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.08 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.94 Å. There are thirty-two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cr–O bond distances ranging from 2.04–2.08 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the sixth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the eighth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the ninth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.06–2.12 Å. In the tenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the twelfth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the thirteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.04–2.09 Å. In the fourteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the fifteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventeenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 2.05–2.36 Å. In the eighteenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Cr–O bond distances ranging from 2.05–2.35 Å. In the nineteenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Cr–O bond distances ranging from 2.03–2.33 Å. In the twentieth Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Cr–O bond distances ranging from 2.05–2.31 Å. In the twenty-first Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Cr–O bond distances ranging from 2.06–2.36 Å. In the twenty-second Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Cr–O bond distances ranging from 2.08–2.31 Å. In the twenty-third Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners

Materials Data on La5Sm3Ni7AgO24 by Materials Project

The Materials Project

Sm3La5Ni7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.79 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms tomore » form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.80 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ag–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.29+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.29+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Ni+3.29+ atoms to form distorted face-sharing OLa4Ni2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Ni+3.29+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Ni+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.29+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to one Sm3+, three La3+, and two Ni+3.29+ atoms to form distorted face-sharing OLa3SmNi2 octahedra.

Materials Data on La6Sm2Cr5(FeO8)3 by Materials Project

The Materials Project

Sm2La6Cr5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.77 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, cornersmore » with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

Materials Data on SrCa3(Co2O5)2 by Materials Project

The Materials Project

SrCa3(Co2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging frommore » 2.39–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.84 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. There are twenty-four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.94 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.81 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.85 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. There are thirty-two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Co–O bond distances ranging from 1.84–2.24 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Co–O bond distances ranging from 1.85–2.19 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.84–2.26 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.99–2.17 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.85–2.31 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.81–2.30 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. In the fourteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.90–2.28 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.89–2.31 Å. In the seventeenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the eighteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the nineteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the twentieth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the twenty-first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the twenty-second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the twenty-third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the twenty-fourth Co3+ site, Co3+ is bonded to four O2- ato

Materials Data on La6Sm2V3Cr5O24 by Materials Project

The Materials Project

Sm2La6V3Cr5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, cornersmore » with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

Materials Data on Sr3CaCo3CuO12 by Materials Project

The Materials Project

Sr3CaCo3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that sharemore » corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.74 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (1.98 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with ten OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with two equivalent OSr4CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with two equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr3CaCoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the seventh O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.

Materials Data on BaSr3Co2(CuO6)2 by Materials Project

The Materials Project

BaSr3Co2(CuO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, facesmore » with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.92 Å) and five longer (1.93 Å) Co–O bond length. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is five shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twenty OBaSr3Cu2 octahedra, edges with four equivalent OBa2Sr2CoCu octahedra, and faces with four equivalent OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

Materials Data on Sr4Ca4Fe3Co5O24 by Materials Project

The Materials Project

Sr4Ca4Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to formmore » SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.81 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.80 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.81 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.80 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.09 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.80–2.04 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.79–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the fifth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with eight OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2FeCo octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a 6-coordinate geometry to two Sr, two Ca, and two Co atoms. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the eleventh O site, O is bonded to one Sr, three Ca, and two Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with two equivalent OSrCa3Co2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fifteenth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with two equivalent OSr3CaCo2 octahedra, edges with two equivalent OSrCa3Fe2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the twenty-first O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

Materials Data on KNaW2O5 by Materials Project

The Materials Project

KNaW2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging frommore » 2.63–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.07 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.17 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.27 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.27 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.09 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.21 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.08 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. In the sixteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.91 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.82 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.70 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. There are thirty-two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of W–O bond distances ranging from 2.07–2.20 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of W–O bond distances ranging from 2.08–2.19 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 2.06–2.26 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of W–O bond distances ranging from 2.08–2.21 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of W–O bond distances ranging from 2.07–2.20 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of W–O bond distances ranging from 2.07–2.21 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of W–O bond distances ranging from 2.06–2.23 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of W–O bond distances ranging from 2.07–2.20 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of W–O bond distances ranging from 2.07–2.26 Å. In the twelfth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of W–O bond distances ranging from 2.07–2.16 Å. In the thirteenth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of W–O bond distances ranging from 2.05–2.24 Å. In the fourteenth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of W–O bond distances ranging from 2.07–2.17 Å. In the fifteenth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of W–O bond distances ranging from 2.07–2.24 Å. In the sixteenth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of W–O bond distances ranging from 2.08–2.17 Å. In the seventeenth W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the eighteenth W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the twentieth W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the twenty-first W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the twenty-second W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the twenty-third W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. In the twenty-fourth W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two WO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of W–O bond distances ranging from 1.94

Materials Data on Sr4Ca4TiMn7O20 by Materials Project

The Materials Project

Sr4Ca4TiMn7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.08 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging frommore » 2.51–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.83 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.06 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.89 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.09 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.14 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.80 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.87 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.93 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.90 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.99 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.03 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.92 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.77 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. There are twenty-eight inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. In the third Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fourth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Mn–O bond distances ranging from 2.02–2.17 Å. In the fifth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.15 Å. In the sixth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the seventh Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the eighth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. In the ninth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the tenth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.92–2.26 Å. In the eleventh Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the twelfth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the thirteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the fourteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the fifteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Mn–O bond distances ranging from 2.00–2.09 Å. In the sixteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the seventeenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4

Materials Data on SmTiO3 by Materials Project

The Materials Project

SmTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm2+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sm–O bond lengths are 2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- ismore »

Materials Data on Sr7CaTi5Mn3O24 by Materials Project

The Materials Project

Sr7CaTi5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners withmore » four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.79 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms.

Materials Data on EuNiO3 (SG:221) by Materials Project

The Materials Project

Materials Data on BaSr3Co2(CuO5)2 by Materials Project

The Materials Project

BaSr3Co2(CuO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.96–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 1.97–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging frommore » 1.94–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.99–3.09 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.94–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.06–3.03 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–2.88 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.73–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–2.42 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.78–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.96 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.93 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.90–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.76 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.87–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.84 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–3.01 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.87 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.84 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.82–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–3.01 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.79 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.85 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.85 Å. There are sixteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.32 Å. In the second Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.17 Å. In the third Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the fourth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. In the fifth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.26 Å. In the sixth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.21 Å. In the seventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the eighth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.15 Å. In the ninth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.70–2.12 Å. In the tenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–2.11 Å. In the eleventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.15 Å. In the twelfth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the thirteenth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.71–2.12 Å. In the fourteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the fifteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.15 Å. In the sixteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.10 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.72 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.78 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.77 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.76 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.74 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.83 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.84 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.83 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.85 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.82 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.85 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.82 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.81 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ and one O2- atom. The O–O bond length is 2.33 Å. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Co4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) O–O bond lengths. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Co4+

Materials Data on Ca2Co2O5 by Materials Project

The Materials Project

Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded tomore »

Materials Data on La2Ni2O5 by Materials Project

The Materials Project

La2Ni2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.92 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.99 Å) and two longer (2.21 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ ismore »

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