Materials Data on Ca2InOsO6 by Materials Project

doi:10.17188/1680995

Title: Materials Data on Ca2InOsO6 by Materials Project

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Abstract

Ca2OsInO6 crystallizes in the monoclinic P2_1/c 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 2.33–2.87 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Os5+, and one In3+ atom to form distorted corner-sharing OCa2InOs tetrahedra.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1188515

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; Ca2InOsO6; Ca-In-O-Os

OSTI Identifier:: 1680995

DOI:: https://doi.org/10.17188/1680995

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                    The Materials Project. Materials Data on Ca2InOsO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680995.

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                    The Materials Project. Materials Data on Ca2InOsO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680995

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                    The Materials Project. 2019.  
"Materials Data on Ca2InOsO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680995.  https://www.osti.gov/servlets/purl/1680995. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1680995,

  title        = {Materials Data on Ca2InOsO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2OsInO6 crystallizes in the monoclinic P2_1/c 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 2.33–2.87 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Os5+, and one In3+ atom to form distorted corner-sharing OCa2InOs tetrahedra.},

  doi          = {10.17188/1680995},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680995

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