Materials Data on CuS2 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1308143
- Report Number(s):
- mp-849086
- Country of Publication:
- United States
- Language:
- English
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