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Title: Materials Data on H5BrNO by Materials Project

Abstract

NH5OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH5OBr clusters. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one Br1- atom. The H–Br bond length is 2.18 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Br1- is bonded in a distorted water-like geometry to two H1+ atoms.

Publication Date:
Other Number(s):
mp-23893
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; H5BrNO; Br-H-N-O
OSTI Identifier:
1199787
DOI:
https://doi.org/10.17188/1199787

Citation Formats

The Materials Project. Materials Data on H5BrNO by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1199787.
The Materials Project. Materials Data on H5BrNO by Materials Project. United States. doi:https://doi.org/10.17188/1199787
The Materials Project. 2017. "Materials Data on H5BrNO by Materials Project". United States. doi:https://doi.org/10.17188/1199787. https://www.osti.gov/servlets/purl/1199787. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1199787,
title = {Materials Data on H5BrNO by Materials Project},
author = {The Materials Project},
abstractNote = {NH5OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH5OBr clusters. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one Br1- atom. The H–Br bond length is 2.18 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Br1- is bonded in a distorted water-like geometry to two H1+ atoms.},
doi = {10.17188/1199787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}