Materials Data on B10H13Cl by Materials Project

Abstract

(BH)4B3H5B3H4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Cl clusters, and four B3H5 clusters. In each B3H4Cl cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ 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 distorted trigonal non-coplanar geometry to two H1+ and one Cl1- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. The B–Cl bond length is 1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Cl1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.