Materials Data on B9H8S by Materials Project

Abstract

BHB8H7S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and two B8H7S clusters. In each B8H7S cluster, there are eight inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to five B+0.33- and one S1- atom. There are a spread of B–B bond distances ranging from 1.70–1.95 Å. The B–S bond length is 1.94 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.20 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fourth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the fifth B+0.33- site, B+0.33- is bonded in a distorted single-bond geometry to one B+0.33- and one H+0.50+ atom. The B–H bond length is 1.19 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.92 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four B+0.33-, one H+0.50+, and one S1- atom. The B–B bond length is 1.91 Å. The B–H bond length is 1.19 Å. The B–S bond length is 1.93 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 2-coordinate geometry to two B+0.33-, one H+0.50+, and one S1- atom. The B–H bond length is 1.19 Å. The B–S bond length is 1.92 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B+0.33- atom. S1- is bonded in a 4-coordinate geometry to four B+0.33- atoms.