Materials Data on Ca2Cr3O8 by Materials Project

doi:10.17188/1320623

Title: Materials Data on Ca2Cr3O8 by Materials Project

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Abstract

Ca2Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CrO6 octahedra, edges with three CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.92 Å) and two longer (1.98 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mvc-3578

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; Ca2Cr3O8; Ca-Cr-O

OSTI Identifier:: 1320623

DOI:: https://doi.org/10.17188/1320623

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                    The Materials Project. Materials Data on Ca2Cr3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320623.

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                    The Materials Project. Materials Data on Ca2Cr3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320623

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                    The Materials Project. 2020.  
"Materials Data on Ca2Cr3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320623.  https://www.osti.gov/servlets/purl/1320623. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1320623,

  title        = {Materials Data on Ca2Cr3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Cr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven CrO6 octahedra, edges with three CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.92 Å) and two longer (1.98 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four CrO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Cr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Cr2 trigonal pyramids.},

  doi          = {10.17188/1320623},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1320623

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