Materials Data on Ba5(SnS4)2 by Materials Project
Abstract
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+ atommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1096883
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba5(SnS4)2; Ba-S-Sn
- OSTI Identifier:
- 1758746
- DOI:
- https://doi.org/10.17188/1758746
Citation Formats
The Materials Project. Materials Data on Ba5(SnS4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1758746.
The Materials Project. Materials Data on Ba5(SnS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758746
The Materials Project. 2020.
"Materials Data on Ba5(SnS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758746. https://www.osti.gov/servlets/purl/1758746. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758746,
title = {Materials Data on Ba5(SnS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1758746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}