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Title: Materials Data on CuS by Materials Project

Abstract

CuS is Covellite structured and crystallizes in the hexagonal P6_3/mmc 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 three shorter (2.30 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.19 Å. There are two inequivalent S2- sites. In the first 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. In the second 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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504
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:
1208589
DOI:
10.17188/1208589

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208589.
Persson, Kristin, & Project, Materials. Materials Data on CuS by Materials Project. United States. doi:10.17188/1208589.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuS by Materials Project". United States. doi:10.17188/1208589. https://www.osti.gov/servlets/purl/1208589. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208589,
title = {Materials Data on CuS by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuS is Covellite structured and crystallizes in the hexagonal P6_3/mmc 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 three shorter (2.30 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.19 Å. There are two inequivalent S2- sites. In the first 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. In the second 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.},
doi = {10.17188/1208589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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