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Title: Materials Data on BaH2Br2O7 by Materials Project

Abstract

BaH2O7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1192207
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; BaH2Br2O7; Ba-Br-H-O
OSTI Identifier:
1689791
DOI:
https://doi.org/10.17188/1689791

Citation Formats

The Materials Project. Materials Data on BaH2Br2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689791.
The Materials Project. Materials Data on BaH2Br2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1689791
The Materials Project. 2019. "Materials Data on BaH2Br2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1689791. https://www.osti.gov/servlets/purl/1689791. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1689791,
title = {Materials Data on BaH2Br2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH2O7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1689791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}