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Title: Materials Data on BaH4(BrO)2 by Materials Project

Abstract

BaH4(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- and six equivalent Br1- atoms. There are two shorter (2.83 Å) and two longer (2.94 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.42–3.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ atoms.

Publication Date:
Other Number(s):
mp-696806
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; BaH4(BrO)2; Ba-Br-H-O
OSTI Identifier:
1285051
DOI:
10.17188/1285051

Citation Formats

The Materials Project. Materials Data on BaH4(BrO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285051.
The Materials Project. Materials Data on BaH4(BrO)2 by Materials Project. United States. doi:10.17188/1285051.
The Materials Project. 2020. "Materials Data on BaH4(BrO)2 by Materials Project". United States. doi:10.17188/1285051. https://www.osti.gov/servlets/purl/1285051. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1285051,
title = {Materials Data on BaH4(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH4(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- and six equivalent Br1- atoms. There are two shorter (2.83 Å) and two longer (2.94 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.42–3.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1285051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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