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Title: Materials Data on Ba3GaS4Br by Materials Project

Abstract

Ba3GaS4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.34 Å. There are one shorter (3.31 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.75 Å. There are one shorter (3.41 Å) and one longer (3.46 Å) Ba–Br bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Br1- ismore » bonded in a 5-coordinate geometry to six Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204726
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; Ba3GaS4Br; Ba-Br-Ga-S
OSTI Identifier:
1745836
DOI:
https://doi.org/10.17188/1745836

Citation Formats

The Materials Project. Materials Data on Ba3GaS4Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745836.
The Materials Project. Materials Data on Ba3GaS4Br by Materials Project. United States. doi:https://doi.org/10.17188/1745836
The Materials Project. 2020. "Materials Data on Ba3GaS4Br by Materials Project". United States. doi:https://doi.org/10.17188/1745836. https://www.osti.gov/servlets/purl/1745836. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745836,
title = {Materials Data on Ba3GaS4Br by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3GaS4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.34 Å. There are one shorter (3.31 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.75 Å. There are one shorter (3.41 Å) and one longer (3.46 Å) Ba–Br bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Br1- is bonded in a 5-coordinate geometry to six Ba2+ atoms.},
doi = {10.17188/1745836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}