Materials Data on B5H7 by Materials Project

Abstract

B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.