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Title: Materials Data on CrAsO4 by Materials Project

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.

Publication Date:
Other Number(s):
mp-19077
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CrAsO4; As-Cr-O
OSTI Identifier:
1193861
DOI:
https://doi.org/10.17188/1193861

Citation Formats

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