Materials Data on CaCr2O5 by Materials Project

doi:10.17188/1322991

Title: Materials Data on CaCr2O5 by Materials Project

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Abstract

CaCr2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.24–2.56 Å. Cr4+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Cr–O bond distances ranging from 1.68–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cr4+ atoms to form corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Cr4+ atom.

Authors:: The Materials Project

Publication Date:: Sun Dec 03 00:00:00 EST 2017

Other Number(s):: mvc-8378

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; CaCr2O5; Ca-Cr-O

OSTI Identifier:: 1322991

DOI:: https://doi.org/10.17188/1322991

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                    The Materials Project. Materials Data on CaCr2O5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1322991.

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                    The Materials Project. Materials Data on CaCr2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1322991

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                    The Materials Project. 2017.  
"Materials Data on CaCr2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1322991.  https://www.osti.gov/servlets/purl/1322991. Pub date:Sun Dec 03 00:00:00 EST 2017

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@article{osti_1322991,

  title        = {Materials Data on CaCr2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCr2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.24–2.56 Å. Cr4+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent CaO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Cr–O bond distances ranging from 1.68–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cr4+ atoms to form corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Cr4+ atom.},

  doi          = {10.17188/1322991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Dec 03 00:00:00 EST 2017},

  month        = {Sun Dec 03 00:00:00 EST 2017}

}

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DOI: https://doi.org/10.17188/1322991

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