Materials Data on BC24Br(NF2)6 by Materials Project

doi:10.17188/1663137

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

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

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                    The Materials Project. Materials Data on BC24Br(NF2)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663137.

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                    The Materials Project. Materials Data on BC24Br(NF2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663137

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                    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

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@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         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1663137

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