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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 one Br1- atom. There are two shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. The Ba–Br bond length is 3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Br1- atoms. Both Ba–O bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.43 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.69 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-756942
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:
1290668
DOI:
https://doi.org/10.17188/1290668

Citation Formats

The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290668.
The Materials Project. Materials Data on Ba3(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290668
The Materials Project. 2017. "Materials Data on Ba3(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290668. https://www.osti.gov/servlets/purl/1290668. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1290668,
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 one Br1- atom. There are two shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. The Ba–Br bond length is 3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Br1- atoms. Both Ba–O bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.43 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.69 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.},
doi = {10.17188/1290668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}