Materials Data on CuS2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1187284
- Report Number(s):
- mp-1068
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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