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Title: Materials Data on CrAsO4 by Materials Project

Abstract

CrAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–O bond lengths are 2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedgemore » with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.68 Å) and two longer (1.78 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1204934
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:
1679553
DOI:
https://doi.org/10.17188/1679553

Citation Formats

The Materials Project. Materials Data on CrAsO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679553.
The Materials Project. Materials Data on CrAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1679553
The Materials Project. 2019. "Materials Data on CrAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1679553. https://www.osti.gov/servlets/purl/1679553. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1679553,
title = {Materials Data on CrAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–O bond lengths are 2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.68 Å) and two longer (1.78 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom.},
doi = {10.17188/1679553},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}