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Title: Materials Data on BiBr7(N3F2)2 by Materials Project

Abstract

BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.

Publication Date:
Other Number(s):
mp-1202540
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; BiBr7(N3F2)2; Bi-Br-F-N
OSTI Identifier:
1680217
DOI:
https://doi.org/10.17188/1680217

Citation Formats

The Materials Project. Materials Data on BiBr7(N3F2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680217.
The Materials Project. Materials Data on BiBr7(N3F2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680217
The Materials Project. 2020. "Materials Data on BiBr7(N3F2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680217. https://www.osti.gov/servlets/purl/1680217. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680217,
title = {Materials Data on BiBr7(N3F2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.},
doi = {10.17188/1680217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}