Materials Data on Ca2SnS4 by Materials Project
Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.83–3.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.22 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four 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:
- 1311592
- Report Number(s):
- mp-866521
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca2SnS4 by Materials Project
Materials Data on Ca2SnS4 by Materials Project