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Title: Materials Data on CrCuS2 by Materials Project

Abstract

CuCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.79 Å) Cr–S bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.77 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1226246
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; CrCuS2; Cr-Cu-S
OSTI Identifier:
1732124
DOI:
https://doi.org/10.17188/1732124

Citation Formats

The Materials Project. Materials Data on CrCuS2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732124.
The Materials Project. Materials Data on CrCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1732124
The Materials Project. 2019. "Materials Data on CrCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1732124. https://www.osti.gov/servlets/purl/1732124. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1732124,
title = {Materials Data on CrCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.79 Å) Cr–S bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.77 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1732124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}