Materials Data on Ca3Ta2Mn2O12 by Materials Project

doi:10.17188/1318048

Title: Materials Data on Ca3Ta2Mn2O12 by Materials Project

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Abstract

Ca3Ta2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.32–2.73 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 2.37–2.67 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 2.34–2.64 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mvc-10909

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; Ca3Ta2Mn2O12; Ca-Mn-O-Ta

OSTI Identifier:: 1318048

DOI:: https://doi.org/10.17188/1318048

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                    The Materials Project. Materials Data on Ca3Ta2Mn2O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318048.

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                    The Materials Project. Materials Data on Ca3Ta2Mn2O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318048

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                    The Materials Project. 2020.  
"Materials Data on Ca3Ta2Mn2O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318048.  https://www.osti.gov/servlets/purl/1318048. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1318048,

  title        = {Materials Data on Ca3Ta2Mn2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Ta2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.32–2.73 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 2.37–2.67 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 2.34–2.64 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1318048},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318048

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