Materials Data on Zn(FeS2)4 by Materials Project
Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Fe–S bond lengths are 2.36 Å. Zn2+ is bonded to six equivalent S+1.50- atoms to form distorted ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.
- 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:
- 1318311
- Report Number(s):
- mvc-11742
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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