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Title: Materials Data on BaTeS3O2 by Materials Project

Abstract

BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.

Authors:
Publication Date:
Other Number(s):
mp-1193611
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; BaTeS3O2; Ba-O-S-Te
OSTI Identifier:
1705529
DOI:
https://doi.org/10.17188/1705529

Citation Formats

The Materials Project. Materials Data on BaTeS3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705529.
The Materials Project. Materials Data on BaTeS3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1705529
The Materials Project. 2020. "Materials Data on BaTeS3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1705529. https://www.osti.gov/servlets/purl/1705529. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705529,
title = {Materials Data on BaTeS3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTeS3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one BaTeS3O2 sheet oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Ba–O bond lengths. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S+0.67- atoms. There are one shorter (2.30 Å) and two longer (2.62 Å) Te–S bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one Te4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one S+0.67- atom.},
doi = {10.17188/1705529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}