DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on VCrAs2 by Materials Project

Abstract

VCrAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent CrAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent CrAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–As bond distances ranging from 2.45–2.66 Å. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–As bond distances ranging from 2.43–2.62 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Cr3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Cr3+ atoms.

Publication Date:
Other Number(s):
mp-1216397
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; VCrAs2; As-Cr-V
OSTI Identifier:
1685663
DOI:
https://doi.org/10.17188/1685663

Citation Formats

The Materials Project. Materials Data on VCrAs2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685663.
The Materials Project. Materials Data on VCrAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1685663
The Materials Project. 2019. "Materials Data on VCrAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1685663. https://www.osti.gov/servlets/purl/1685663. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685663,
title = {Materials Data on VCrAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {VCrAs2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six As3- atoms to form distorted VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with eight equivalent CrAs6 octahedra, edges with two equivalent VAs6 octahedra, edges with four equivalent CrAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of V–As bond distances ranging from 2.45–2.66 Å. Cr3+ is bonded to six As3- atoms to form distorted CrAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with eight equivalent VAs6 octahedra, edges with two equivalent CrAs6 octahedra, edges with four equivalent VAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–As bond distances ranging from 2.43–2.62 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Cr3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1685663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}