Title: Materials Data on BaHBr by Materials Project

Abstract

BaHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Br1- atoms. All Ba–H bond lengths are 2.71 Å. There are four shorter (3.42 Å) and one longer (3.48 Å) Ba–Br bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

Publication Date:
Other Number(s):
mp-24424
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ba-Br-H; BaHBr; crystal structure
OSTI Identifier:
1200089
DOI:
https://doi.org/10.17188/1200089

Citation Formats

Materials Data on BaHBr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200089.
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Materials Data on BaHBr by Materials Project. United States. doi:https://doi.org/10.17188/1200089
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2020. "Materials Data on BaHBr by Materials Project". United States. doi:https://doi.org/10.17188/1200089. https://www.osti.gov/servlets/purl/1200089. Pub date:Wed Jul 15 20:00:00 EDT 2020
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@article{osti_1200089,
title = {Materials Data on BaHBr by Materials Project},
abstractNote = {BaHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Br1- atoms. All Ba–H bond lengths are 2.71 Å. There are four shorter (3.42 Å) and one longer (3.48 Å) Ba–Br bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.},
doi = {10.17188/1200089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1200089
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