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Title: Materials Data on CuS2 by Materials Project

Abstract

CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.

Publication Date:
Other Number(s):
mp-849086
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; CuS2; Cu-S
OSTI Identifier:
1308143
DOI:
https://doi.org/10.17188/1308143

Citation Formats

The Materials Project. Materials Data on CuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308143.
The Materials Project. Materials Data on CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1308143
The Materials Project. 2020. "Materials Data on CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1308143. https://www.osti.gov/servlets/purl/1308143. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308143,
title = {Materials Data on CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.},
doi = {10.17188/1308143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}