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Title: Materials Data on BC24Br(NF2)6 by Materials Project

Abstract

(C)6BC6N6Br(CF)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight fluoromethane molecules, twenty-four methane molecules, and four BC6N6Br clusters. In each BC6N6Br cluster, B3+ is bonded in a tetrahedral geometry to three N3- and one Br1- atom. There is one shorter (1.48 Å) and two longer (1.49 Å) B–N bond length. The B–Br bond length is 2.06 Å. There are six inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the second C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the fourth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. In themore » fifth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. Br1- is bonded in a single-bond geometry to one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215033
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BC24Br(NF2)6; B-Br-C-F-N
OSTI Identifier:
1663137
DOI:
https://doi.org/10.17188/1663137

Citation Formats

The Materials Project. Materials Data on BC24Br(NF2)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663137.
The Materials Project. Materials Data on BC24Br(NF2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1663137
The Materials Project. 2019. "Materials Data on BC24Br(NF2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1663137. https://www.osti.gov/servlets/purl/1663137. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663137,
title = {Materials Data on BC24Br(NF2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(C)6BC6N6Br(CF)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight fluoromethane molecules, twenty-four methane molecules, and four BC6N6Br clusters. In each BC6N6Br cluster, B3+ is bonded in a tetrahedral geometry to three N3- and one Br1- atom. There is one shorter (1.48 Å) and two longer (1.49 Å) B–N bond length. The B–Br bond length is 2.06 Å. There are six inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the second C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the fourth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. In the fifth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. Br1- is bonded in a single-bond geometry to one B3+ atom.},
doi = {10.17188/1663137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}