Materials Data on CuS2 by Materials Project
Abstract
CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 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 twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1068
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CuS2; Cu-S
- OSTI Identifier:
- 1187284
- DOI:
- https://doi.org/10.17188/1187284
Citation Formats
The Materials Project. Materials Data on CuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187284.
The Materials Project. Materials Data on CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1187284
The Materials Project. 2020.
"Materials Data on CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1187284. https://www.osti.gov/servlets/purl/1187284. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187284,
title = {Materials Data on CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 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 twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.},
doi = {10.17188/1187284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}
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