Materials Data on B9H11 by Materials Project

Abstract

(BH)6B3H5 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of thirty-two boranediylradical molecules, eight diborane molecules, and eight B3H5 clusters. In each B3H5 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. There are five inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.