Materials Data on CrCuS4 by Materials Project
CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 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:
- 1707559
- Report Number(s):
- mp-1226309
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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