Materials Data on B3H5 by Materials Project

Abstract

(BH2)3(BH)2B4H7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four B4H7 clusters, and four BH2 clusters. In each B4H7 cluster, there are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are seven inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In each BH2 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted tetrahedral geometry to four H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.40 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) B–H bond length. There are six inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.