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

Abstract

Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometrymore » to three equivalent Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-779533
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; Ba3(BrO)2; Ba-Br-O
OSTI Identifier:
1306422
DOI:
10.17188/1306422

Citation Formats

The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306422.
The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States. doi:10.17188/1306422.
The Materials Project. 2020. "Materials Data on Ba3(BrO)2 by Materials Project". United States. doi:10.17188/1306422. https://www.osti.gov/servlets/purl/1306422. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1306422,
title = {Materials Data on Ba3(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.63 Å) and two longer (3.84 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Br1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.42 Å) and two longer (3.93 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.71 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1306422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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