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Title: Materials Data on Ba(BrF4)2 by Materials Project

Abstract

Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.

Publication Date:
Other Number(s):
mp-1190125
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; Ba(BrF4)2; Ba-Br-F
OSTI Identifier:
1744930
DOI:
https://doi.org/10.17188/1744930

Citation Formats

The Materials Project. Materials Data on Ba(BrF4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744930.
The Materials Project. Materials Data on Ba(BrF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744930
The Materials Project. 2020. "Materials Data on Ba(BrF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744930. https://www.osti.gov/servlets/purl/1744930. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744930,
title = {Materials Data on Ba(BrF4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.},
doi = {10.17188/1744930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}