DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2SnS4 by Materials Project

Abstract

SnBa2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.84 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 3.13–3.74 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sn trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-541832
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; Ba2SnS4; Ba-S-Sn
OSTI Identifier:
1266261
DOI:
https://doi.org/10.17188/1266261

Citation Formats

The Materials Project. Materials Data on Ba2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266261.
The Materials Project. Materials Data on Ba2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1266261
The Materials Project. 2020. "Materials Data on Ba2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1266261. https://www.osti.gov/servlets/purl/1266261. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266261,
title = {Materials Data on Ba2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {SnBa2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.84 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 3.13–3.74 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa4Sn trigonal bipyramids.},
doi = {10.17188/1266261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}