U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1096868
- 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; 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}
}