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Title: Materials Data on CuS by Materials Project

Abstract

CuS is Molybdenum Carbide MAX Phase-like 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 six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558139
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:
1270181
DOI:
10.17188/1270181

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270181.
Persson, Kristin, & Project, Materials. Materials Data on CuS by Materials Project. United States. doi:10.17188/1270181.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuS by Materials Project". United States. doi:10.17188/1270181. https://www.osti.gov/servlets/purl/1270181. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270181,
title = {Materials Data on CuS by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuS is Molybdenum Carbide MAX Phase-like 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 six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.},
doi = {10.17188/1270181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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