Materials Data on B10H33C10I by Materials Project

Abstract

B3(CH4)2(BH)4(CH2)4(CH3)2B3C2H7I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight methane molecules, four methane molecules, two B3(CH4)2 clusters, and two B3C2H7I clusters. In each B3(CH4)2 cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.59 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted water-like geometry to one C4- and two equivalent H+0.88+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the sixth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In each B3C2H7I cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to one H+0.88+ and one I1- atom. The B–H bond length is 1.31 Å. The B–I bond length is 2.19 Å. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.58 Å. There is one shorter (1.37 Å) and one longer (1.39 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a water-like geometry to one C4- and two H+0.88+ atoms. The C–H bond length is 1.11 Å. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the second H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the third H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one B+1.20+ atom.