Materials Data on Ca3SnS5 by Materials Project
Ca3SnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Ca–S bond lengths are 3.26 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.23 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second S2- site, 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:
- 1311704
- Report Number(s):
- mp-866830
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca3SnS5 by Materials Project
Materials Data on Ca3SnS5 by Materials Project