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Title: Materials Data on Cr3AsC by Materials Project

Abstract

Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

Publication Date:
Other Number(s):
mp-1079324
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; Cr3AsC; As-C-Cr
OSTI Identifier:
1662733
DOI:
https://doi.org/10.17188/1662733

Citation Formats

The Materials Project. Materials Data on Cr3AsC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662733.
The Materials Project. Materials Data on Cr3AsC by Materials Project. United States. doi:https://doi.org/10.17188/1662733
The Materials Project. 2020. "Materials Data on Cr3AsC by Materials Project". United States. doi:https://doi.org/10.17188/1662733. https://www.osti.gov/servlets/purl/1662733. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662733,
title = {Materials Data on Cr3AsC by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.},
doi = {10.17188/1662733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}