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Title: Materials Data on BaVS3 by Materials Project

Abstract

BaVS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.38–3.50 Å. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.25–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-555857
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; BaVS3; Ba-S-V
OSTI Identifier:
1269029
DOI:
https://doi.org/10.17188/1269029

Citation Formats

The Materials Project. Materials Data on BaVS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269029.
The Materials Project. Materials Data on BaVS3 by Materials Project. United States. doi:https://doi.org/10.17188/1269029
The Materials Project. 2020. "Materials Data on BaVS3 by Materials Project". United States. doi:https://doi.org/10.17188/1269029. https://www.osti.gov/servlets/purl/1269029. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269029,
title = {Materials Data on BaVS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaVS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.38–3.50 Å. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.25–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.},
doi = {10.17188/1269029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}