Materials Data on B5H6Br by Materials Project

Abstract

(BH)2B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H4Br clusters. In each B3H4Br cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one H+0.67+ and one Br1- atom. The B–H bond length is 1.33 Å. The B–Br bond length is 1.95 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.67+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. Br1- is bonded in a single-bond geometry to one B+0.60- atom.