Materials Data on CoCuS4 by Materials Project
CoCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–S bond distances ranging from 2.30–2.33 Å. Cu2+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.53 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Co2+, two equivalent Cu2+, and one S1- atom to form distorted SCoCu2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Co2+, one Cu2+, and one S1- atom to form distorted SCo2CuS tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. The S–S bond length is 2.13 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:
- 1708658
- Report Number(s):
- mp-1226070
- Country of Publication:
- United States
- Language:
- English
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