Materials Data on Ca4SnS6 by Materials Project
Ca4SnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share faces with two equivalent SnS6 octahedra. All Ca–S bond lengths are 2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ca–S bond distances ranging from 2.96–3.22 Å. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share faces with two equivalent CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.56 Å. S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.
- 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:
- 1311721
- Report Number(s):
- mp-866871
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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