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Title: Materials Data on Ba4Br6O by Materials Project

Abstract

Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Ba–O bond length is 2.57 Å. There are a spread of Ba–Br bond distances ranging from 3.32–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.56 Å. There are three shorter (3.40 Å) and three longer (3.48 Å) Ba–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

Publication Date:
Other Number(s):
mp-555218
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; Ba4Br6O; Ba-Br-O
OSTI Identifier:
1268692
DOI:
10.17188/1268692

Citation Formats

The Materials Project. Materials Data on Ba4Br6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268692.
The Materials Project. Materials Data on Ba4Br6O by Materials Project. United States. doi:10.17188/1268692.
The Materials Project. 2020. "Materials Data on Ba4Br6O by Materials Project". United States. doi:10.17188/1268692. https://www.osti.gov/servlets/purl/1268692. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268692,
title = {Materials Data on Ba4Br6O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Ba–O bond length is 2.57 Å. There are a spread of Ba–Br bond distances ranging from 3.32–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.56 Å. There are three shorter (3.40 Å) and three longer (3.48 Å) Ba–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1268692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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