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Title: Materials Data on BaBSbS4 by Materials Project

Abstract

BaBSbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866301
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; BaBSbS4; B-Ba-S-Sb
OSTI Identifier:
1311546
DOI:
https://doi.org/10.17188/1311546

Citation Formats

The Materials Project. Materials Data on BaBSbS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311546.
The Materials Project. Materials Data on BaBSbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311546
The Materials Project. 2020. "Materials Data on BaBSbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311546. https://www.osti.gov/servlets/purl/1311546. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1311546,
title = {Materials Data on BaBSbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBSbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ atom.},
doi = {10.17188/1311546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}