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Title: Materials Data on BrN(OF2)2 by Materials Project

Abstract

NOOBrF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four OBrF4 clusters. In each OBrF4 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555071
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; BrN(OF2)2; Br-F-N-O
OSTI Identifier:
1268609
DOI:
10.17188/1268609

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BrN(OF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268609.
Persson, Kristin, & Project, Materials. Materials Data on BrN(OF2)2 by Materials Project. United States. doi:10.17188/1268609.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BrN(OF2)2 by Materials Project". United States. doi:10.17188/1268609. https://www.osti.gov/servlets/purl/1268609. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268609,
title = {Materials Data on BrN(OF2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NOOBrF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four OBrF4 clusters. In each OBrF4 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.},
doi = {10.17188/1268609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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