DOI: 10.17188/1672549
title: Materials Data on B10H14S by Materials Project

description: BHB3H5B6H8S crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B3H5 clusters, and four B6H8S clusters. 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 (1.18 Å) and two longer (1.35 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 (1.32 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. In each B6H8S cluster, there are six inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to five B+1.20- and one S2- atom. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. The B–S bond length is 1.88 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to one B+1.20- and three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the sixth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are eight 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 S2- atom. The H–S bond length is 1.35 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. S2- is bonded in a water-like geometry to one B+1.20- and one H1+ atom.