Materials Data on Ca(CoS2)4 by Materials Project
Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ca–S bond lengths are 2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. There are two shorter (2.26 Å) and four longer (2.28 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Co–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
- 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:
- 1319140
- Report Number(s):
- mvc-14448
- Country of Publication:
- United States
- Language:
- English
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