Materials Data on CrAsO4 by Materials Project

doi:10.17188/1193861

Title: Materials Data on CrAsO4 by Materials Project

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Abstract

CrAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one As5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-19077

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; CrAsO4; As-Cr-O

OSTI Identifier:: 1193861

DOI:: https://doi.org/10.17188/1193861

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                    The Materials Project. Materials Data on CrAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193861.

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                    The Materials Project. Materials Data on CrAsO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193861

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                    The Materials Project. 2020.  
"Materials Data on CrAsO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193861.  https://www.osti.gov/servlets/purl/1193861. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1193861,

  title        = {Materials Data on CrAsO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one As5+ atom.},

  doi          = {10.17188/1193861},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1193861

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