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Title: Materials Data on CrCuS4 by Materials Project

Abstract

CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry tomore » two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 Å.« less

Publication Date:
Other Number(s):
mp-1226309
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; CrCuS4; Cr-Cu-S
OSTI Identifier:
1707559
DOI:
https://doi.org/10.17188/1707559

Citation Formats

The Materials Project. Materials Data on CrCuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707559.
The Materials Project. Materials Data on CrCuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1707559
The Materials Project. 2020. "Materials Data on CrCuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1707559. https://www.osti.gov/servlets/purl/1707559. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707559,
title = {Materials Data on CrCuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 Å.},
doi = {10.17188/1707559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}