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

Creator(s)/Author(s):: Vieten, Josua; Persson, Kristin

Publication Date:: 2014-07-09

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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) (SC-22)

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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DOI: 10.17188/1475589

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The Materials Project

Persson, Kristin

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 »

Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Publication Date:	2014-11-02
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2014-11-02
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2016-04-22
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2016-07-26
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2014-07-09
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2016-02-04
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2016-04-23
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2017-04-02
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2017-07-17
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2018-04-04
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2018-06-04
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2018-04-09
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Publication Date:	2018-05-29
Research Org:	LBNL Materials Project; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)