Materials Data on Ca5Cr3ClO12 by Materials Project

doi:10.17188/1727043

Title: Materials Data on Ca5Cr3ClO12 by Materials Project

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Abstract

Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.09 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Cr5+ atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1196512

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; Ca5Cr3ClO12; Ca-Cl-Cr-O

OSTI Identifier:: 1727043

DOI:: https://doi.org/10.17188/1727043

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                    The Materials Project. Materials Data on Ca5Cr3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727043.

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                    The Materials Project. Materials Data on Ca5Cr3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727043

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                    The Materials Project. 2020.  
"Materials Data on Ca5Cr3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727043.  https://www.osti.gov/servlets/purl/1727043. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1727043,

  title        = {Materials Data on Ca5Cr3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5(CrO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.09 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Cr5+ atom to form distorted OCa3Cr tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3Cr tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3Cr tetrahedra and faces with two equivalent ClCa6 octahedra.},

  doi          = {10.17188/1727043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1727043

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