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Title: Materials Data on CuS by Materials Project

Abstract

CuS is Covellite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are one shorter (2.19 Å) and two longer (2.20 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555599
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; CuS; Cu-S
OSTI Identifier:
1268899
DOI:
10.17188/1268899

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268899.
Persson, Kristin, & Project, Materials. Materials Data on CuS by Materials Project. United States. doi:10.17188/1268899.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuS by Materials Project". United States. doi:10.17188/1268899. https://www.osti.gov/servlets/purl/1268899. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1268899,
title = {Materials Data on CuS by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuS is Covellite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SCu3S tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are one shorter (2.19 Å) and two longer (2.20 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu2+ and one S2- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with six equivalent SCu3S tetrahedra, and corners with three equivalent SCu5 trigonal bipyramids. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to five Cu2+ atoms to form SCu5 trigonal bipyramids that share corners with six equivalent SCu3S tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.},
doi = {10.17188/1268899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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