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Title: Materials Data on Ba3(BrO)2 by Materials Project

Abstract

Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-752648
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; Ba3(BrO)2; Ba-Br-O
OSTI Identifier:
1288717
DOI:
https://doi.org/10.17188/1288717

Citation Formats

The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288717.
The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288717
The Materials Project. 2020. "Materials Data on Ba3(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288717. https://www.osti.gov/servlets/purl/1288717. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288717,
title = {Materials Data on Ba3(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing BaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.30 Å) and two longer (3.36 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.65 Å. There are one shorter (3.40 Å) and one longer (3.52 Å) Ba–Br bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},
doi = {10.17188/1288717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}