Materials Data on Sr3CaTi3MnO10 by Materials Project

doi:10.17188/1475651

Title: Materials Data on Sr3CaTi3MnO10 by Materials Project

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Abstract

Sr3CaTi3MnO10 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 2.48–3.17 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 2.38–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 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 2.42–3.11 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 2.55–3.17 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 2.36–2.90 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to ninemore »« less

Authors:: The Materials Project

Publication Date:: Tue Jun 05 00:00:00 EDT 2018

Other Number(s):: mp-1076170

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

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

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sr3CaTi3MnO10; Ca-Mn-O-Sr-Ti

OSTI Identifier:: 1475651

DOI:: https://doi.org/10.17188/1475651

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                    The Materials Project. Materials Data on Sr3CaTi3MnO10 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1475651.

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                    The Materials Project. Materials Data on Sr3CaTi3MnO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1475651

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                    The Materials Project. 2018.  
"Materials Data on Sr3CaTi3MnO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1475651.  https://www.osti.gov/servlets/purl/1475651. Pub date:Tue Jun 05 00:00:00 EDT 2018

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@article{osti_1475651,

  title        = {Materials Data on Sr3CaTi3MnO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3CaTi3MnO10 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 2.48–3.17 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 2.38–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 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 2.42–3.11 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 2.55–3.17 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 2.36–2.90 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 2.53–3.18 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 2.58–3.13 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 2.36–3.18 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 2.54–3.17 Å. In the eleventh 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 2.46–2.92 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 2.49–2.88 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 2.38–3.19 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 2.45–3.12 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 2.36–3.16 Å. In the sixteenth 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 2.51–2.92 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 2.48–2.88 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 2.53–3.17 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 2.47–3.19 Å. In the twentieth 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 2.54–2.81 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 2.36–3.22 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 2.58–3.14 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 2.36–2.90 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 2.61–3.15 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 2.36–2.99 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 2.33–2.91 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 2.41–2.97 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 2.38–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.96 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 2.39–2.86 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 2.40–2.85 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 2.24–2.92 Å. There are twenty-four inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–O bond distances ranging from 1.99–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ti–O bond distances ranging from 2.00–2.14 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the fourth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.96–2.26 Å. In the fifth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ti–O bond distances ranging from 1.98–2.17 Å. In the sixth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.36 Å. In the seventh Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eighth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.24 Å. In the ninth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. In the tenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.29 Å. In the eleventh Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the twelfth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the thirteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.35 Å. In the fourteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.98–2.22 Å. In the fifteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the sixteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.99–2.23 Å. In the seventeenth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–34°. There is two shorter (1.87 Å) and two longer (1.90 Å) Ti–O bond length. In the eighteenth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.89–1.94 Å. In the nineteenth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.89–1.93 Å. In the twentieth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one MnO4 tetra},

  doi          = {10.17188/1475651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 05 00:00:00 EDT 2018},

  month        = {Tue Jun 05 00:00:00 EDT 2018}

}

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