Materials Data on Ba5(SnS4)2 by Materials Project
Ba5(SnS4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.69 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.69–2.77 Å. In the second Sn3+ site, Sn3+ is bonded in a tetrahedral geometry to four S2- atoms. All Sn–S bond lengths are 2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ atom. In the second S2- site, S2- is bonded to five Ba2+ and one Sn3+ atom to form distorted corner-sharing SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 1–40°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Ba2+ and one Sn3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn3+ 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:
- 1758746
- Report Number(s):
- mp-1096883
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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