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Title: Materials Data on BaS3 by Materials Project

Abstract

BaS3 crystallizes in the orthorhombic P2_12_12 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 ten S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.39 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom. The S–S bond length is 2.10 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Ba2+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the third S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556296
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; BaS3; Ba-S
OSTI Identifier:
1269276
DOI:
10.17188/1269276

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269276.
Persson, Kristin, & Project, Materials. Materials Data on BaS3 by Materials Project. United States. doi:10.17188/1269276.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaS3 by Materials Project". United States. doi:10.17188/1269276. https://www.osti.gov/servlets/purl/1269276. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1269276,
title = {Materials Data on BaS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaS3 crystallizes in the orthorhombic P2_12_12 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 ten S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.39 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom. The S–S bond length is 2.10 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Ba2+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the third S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom.},
doi = {10.17188/1269276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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