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Title: Materials Data on B10H13Br by Materials Project

Abstract

(BH)4B3H5B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Br clusters, and four B3H5 clusters. In each B3H4Br cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Br1- atom. Both B–H bond lengths are 1.37 Å. The B–Br bond length is 1.94 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to onemore » B+1.20- atom. Br1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.« less

Publication Date:
Other Number(s):
mp-1197561
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; B10H13Br; B-Br-H
OSTI Identifier:
1662297
DOI:
https://doi.org/10.17188/1662297

Citation Formats

The Materials Project. Materials Data on B10H13Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662297.
The Materials Project. Materials Data on B10H13Br by Materials Project. United States. doi:https://doi.org/10.17188/1662297
The Materials Project. 2020. "Materials Data on B10H13Br by Materials Project". United States. doi:https://doi.org/10.17188/1662297. https://www.osti.gov/servlets/purl/1662297. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662297,
title = {Materials Data on B10H13Br by Materials Project},
author = {The Materials Project},
abstractNote = {(BH)4B3H5B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Br clusters, and four B3H5 clusters. In each B3H4Br cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Br1- atom. Both B–H bond lengths are 1.37 Å. The B–Br bond length is 1.94 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Br1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.},
doi = {10.17188/1662297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}