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Title: Materials Data on BaSO4 by Materials Project

Abstract

BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.

Publication Date:
Other Number(s):
mp-1190568
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; BaSO4; Ba-O-S
OSTI Identifier:
1676941
DOI:
https://doi.org/10.17188/1676941

Citation Formats

The Materials Project. Materials Data on BaSO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676941.
The Materials Project. Materials Data on BaSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1676941
The Materials Project. 2020. "Materials Data on BaSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1676941. https://www.osti.gov/servlets/purl/1676941. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676941,
title = {Materials Data on BaSO4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.},
doi = {10.17188/1676941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}