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Title: Materials Data on BaVSe2S by Materials Project

Abstract

BaVSe2S crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ba–Se bond distances ranging from 3.44–3.59 Å. There are two shorter (3.65 Å) and two longer (3.66 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–Se bond distances ranging from 3.45–3.59 Å. There are a spread of Ba–S bond distances ranging from 3.44–3.54 Å. V4+ is bonded to four Se2- and two S2- atoms to form VSe4S2 octahedra that share corners with six BaSe8S4 cuboctahedra, faces with six BaSe8S4 cuboctahedra,more » and faces with two equivalent VSe4S2 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.60 Å. Both V–S bond lengths are 2.35 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.« less

Publication Date:
Other Number(s):
mp-1227466
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; BaVSe2S; Ba-S-Se-V
OSTI Identifier:
1677283
DOI:
https://doi.org/10.17188/1677283

Citation Formats

The Materials Project. Materials Data on BaVSe2S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677283.
The Materials Project. Materials Data on BaVSe2S by Materials Project. United States. doi:https://doi.org/10.17188/1677283
The Materials Project. 2020. "Materials Data on BaVSe2S by Materials Project". United States. doi:https://doi.org/10.17188/1677283. https://www.osti.gov/servlets/purl/1677283. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677283,
title = {Materials Data on BaVSe2S by Materials Project},
author = {The Materials Project},
abstractNote = {BaVSe2S crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ba–Se bond distances ranging from 3.44–3.59 Å. There are two shorter (3.65 Å) and two longer (3.66 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–Se bond distances ranging from 3.45–3.59 Å. There are a spread of Ba–S bond distances ranging from 3.44–3.54 Å. V4+ is bonded to four Se2- and two S2- atoms to form VSe4S2 octahedra that share corners with six BaSe8S4 cuboctahedra, faces with six BaSe8S4 cuboctahedra, and faces with two equivalent VSe4S2 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.60 Å. Both V–S bond lengths are 2.35 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.},
doi = {10.17188/1677283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}