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Title: Materials Data on CrAsO6 by Materials Project

Abstract

CrAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr is bonded to six O atoms to form distorted CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–2.14 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All As–O bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one As atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Asmore » atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214694
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; CrAsO6; As-Cr-O
OSTI Identifier:
1688021
DOI:
https://doi.org/10.17188/1688021

Citation Formats

The Materials Project. Materials Data on CrAsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688021.
The Materials Project. Materials Data on CrAsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1688021
The Materials Project. 2020. "Materials Data on CrAsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1688021. https://www.osti.gov/servlets/purl/1688021. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688021,
title = {Materials Data on CrAsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CrAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr is bonded to six O atoms to form distorted CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–2.14 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All As–O bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one As atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom.},
doi = {10.17188/1688021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}