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Title: Materials Data on BaVS3 by Materials Project

Abstract

BaVS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ba–S bond distances ranging from 3.35–3.53 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–S bond distances ranging from 3.37–3.49 Å. In the fourth Ba2+ site,more » Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.69 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.19–2.74 Å. In the third V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.63 Å. In the fourth V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.22–2.60 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542818
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; BaVS3; Ba-S-V
OSTI Identifier:
1266742
DOI:
10.17188/1266742

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaVS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266742.
Persson, Kristin, & Project, Materials. Materials Data on BaVS3 by Materials Project. United States. doi:10.17188/1266742.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaVS3 by Materials Project". United States. doi:10.17188/1266742. https://www.osti.gov/servlets/purl/1266742. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1266742,
title = {Materials Data on BaVS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaVS3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ba–S bond distances ranging from 3.35–3.53 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–S bond distances ranging from 3.37–3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six VS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ba–S bond distances ranging from 3.34–3.51 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.69 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.19–2.74 Å. In the third V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.21–2.63 Å. In the fourth V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two VS6 octahedra. There are a spread of V–S bond distances ranging from 2.22–2.60 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two V4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two V4+ atoms.},
doi = {10.17188/1266742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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