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Title: Materials Data on BaSn3S4 by Materials Project

Abstract

BaSn3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BaS6 pentagonal pyramids. There are a spread of Ba–S bond distances ranging from 3.11–3.56 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent SBa4Sn square pyramids, corners with four SBaSn3 tetrahedra, and edges with two equivalent SBa4Sn square pyramids. In the second S2- site, S2- is bonded to one Ba2+more » and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent SBa4Sn square pyramids and corners with four SBaSn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn square pyramids that share corners with four equivalent SBa4Sn square pyramids, corners with six SBaSn3 tetrahedra, edges with four equivalent SBa4Sn square pyramids, and edges with two equivalent SBaSn3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1227793
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; BaSn3S4; Ba-S-Sn
OSTI Identifier:
1699531
DOI:
https://doi.org/10.17188/1699531

Citation Formats

The Materials Project. Materials Data on BaSn3S4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699531.
The Materials Project. Materials Data on BaSn3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1699531
The Materials Project. 2019. "Materials Data on BaSn3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1699531. https://www.osti.gov/servlets/purl/1699531. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1699531,
title = {Materials Data on BaSn3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSn3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BaS6 pentagonal pyramids. There are a spread of Ba–S bond distances ranging from 3.11–3.56 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent SBa4Sn square pyramids, corners with four SBaSn3 tetrahedra, and edges with two equivalent SBa4Sn square pyramids. In the second S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent SBa4Sn square pyramids and corners with four SBaSn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn square pyramids that share corners with four equivalent SBa4Sn square pyramids, corners with six SBaSn3 tetrahedra, edges with four equivalent SBa4Sn square pyramids, and edges with two equivalent SBaSn3 tetrahedra.},
doi = {10.17188/1699531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}