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Title: Materials Data on BaS4O13 by Materials Project

Abstract

BaS4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.87 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry tomore » one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.« less

Publication Date:
Other Number(s):
mp-1019557
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; BaS4O13; Ba-O-S
OSTI Identifier:
1350854
DOI:
10.17188/1350854

Citation Formats

The Materials Project. Materials Data on BaS4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350854.
The Materials Project. Materials Data on BaS4O13 by Materials Project. United States. doi:10.17188/1350854.
The Materials Project. 2020. "Materials Data on BaS4O13 by Materials Project". United States. doi:10.17188/1350854. https://www.osti.gov/servlets/purl/1350854. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1350854,
title = {Materials Data on BaS4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {BaS4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.87 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.},
doi = {10.17188/1350854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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