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Title: Materials Data on Ba7Sn3S13 by Materials Project

Abstract

Ba7Sn3S13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.55 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share a cornercorner with one SnS4 tetrahedra, edges with two SnS4 tetrahedra, and a faceface with one BaS6 pentagonal pyramid. There are a spread of Ba–S bond distances ranging from 3.09–3.47 Å. In the third 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 3.18–3.71 Å. In the fourth 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 3.23–3.71 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS6 pentagonal pyramid and an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distancesmore » ranging from 2.41–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share edges with two equivalent BaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1096868
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba7Sn3S13; Ba-S-Sn
OSTI Identifier:
1694548
DOI:
https://doi.org/10.17188/1694548

Citation Formats

The Materials Project. Materials Data on Ba7Sn3S13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694548.
The Materials Project. Materials Data on Ba7Sn3S13 by Materials Project. United States. doi:https://doi.org/10.17188/1694548
The Materials Project. 2020. "Materials Data on Ba7Sn3S13 by Materials Project". United States. doi:https://doi.org/10.17188/1694548. https://www.osti.gov/servlets/purl/1694548. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1694548,
title = {Materials Data on Ba7Sn3S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7Sn3S13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.55 Å. In the second Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share a cornercorner with one SnS4 tetrahedra, edges with two SnS4 tetrahedra, and a faceface with one BaS6 pentagonal pyramid. There are a spread of Ba–S bond distances ranging from 3.09–3.47 Å. In the third 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 3.18–3.71 Å. In the fourth 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 3.23–3.71 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS6 pentagonal pyramid and an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.41–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share edges with two equivalent BaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ba2+ atoms.},
doi = {10.17188/1694548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}