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 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.