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Title: Materials Data on BaBr2O by Materials Project

Abstract

BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Ba–O bond lengths are 2.72 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.44 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Br atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) O–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Br site, Br is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom.

Publication Date:
Other Number(s):
mp-1106095
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; BaBr2O; Ba-Br-O
OSTI Identifier:
1744313
DOI:
https://doi.org/10.17188/1744313

Citation Formats

The Materials Project. Materials Data on BaBr2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744313.
The Materials Project. Materials Data on BaBr2O by Materials Project. United States. doi:https://doi.org/10.17188/1744313
The Materials Project. 2020. "Materials Data on BaBr2O by Materials Project". United States. doi:https://doi.org/10.17188/1744313. https://www.osti.gov/servlets/purl/1744313. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1744313,
title = {Materials Data on BaBr2O by Materials Project},
author = {The Materials Project},
abstractNote = {BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and seven Br atoms. Both Ba–O bond lengths are 2.72 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.44 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Br atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) O–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Br site, Br is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom.},
doi = {10.17188/1744313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}