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Title: Materials Data on BaTaS3 by Materials Project

Abstract

BaTaS3 crystallizes in the orthorhombic Cmcm 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 TaS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Ta–S bond lengths. 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 Ta4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4001
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; BaTaS3; Ba-S-Ta
OSTI Identifier:
1207719
DOI:
10.17188/1207719

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaTaS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207719.
Persson, Kristin, & Project, Materials. Materials Data on BaTaS3 by Materials Project. United States. doi:10.17188/1207719.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaTaS3 by Materials Project". United States. doi:10.17188/1207719. https://www.osti.gov/servlets/purl/1207719. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207719,
title = {Materials Data on BaTaS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaTaS3 crystallizes in the orthorhombic Cmcm 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 TaS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Ta–S bond lengths. 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 Ta4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.},
doi = {10.17188/1207719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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