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Title: Materials Data on B11H9C(Br3O2)2 by Materials Project

Abstract

B5C(BBr)6H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four bromoborane molecules, four hydrogen tetrahydrate molecules, and four B5C clusters. In each B5C cluster, there are five inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the second B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.57 Å. In the third B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.62 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 5-coordinate geometry to five B+0.82+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707494
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; B11H9C(Br3O2)2; B-Br-C-H-O
OSTI Identifier:
1286431
DOI:
10.17188/1286431

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on B11H9C(Br3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286431.
Persson, Kristin, & Project, Materials. Materials Data on B11H9C(Br3O2)2 by Materials Project. United States. doi:10.17188/1286431.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on B11H9C(Br3O2)2 by Materials Project". United States. doi:10.17188/1286431. https://www.osti.gov/servlets/purl/1286431. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286431,
title = {Materials Data on B11H9C(Br3O2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {B5C(BBr)6H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four bromoborane molecules, four hydrogen tetrahydrate molecules, and four B5C clusters. In each B5C cluster, there are five inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the second B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.57 Å. In the third B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.62 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 5-coordinate geometry to five B+0.82+ atoms.},
doi = {10.17188/1286431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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