DOI: 10.17188/1663759
title: Materials Data on B10H13 by Materials Project

description: B9H11(BH)5(B3H5)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty boranediylradical molecules, sixteen B3H5 clusters, and eight B9H11 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In each B9H11 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.80 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted water-like geometry to one B and two H atoms. The B–B bond length is 1.81 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.81 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the ninth B site, B is bonded in a distorted L-shaped geometry to one B and two H atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in an L-shaped geometry to two B atoms. In the fourth H site, H is bonded in a single-bond geometry to one B atom. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in an L-shaped geometry to two B atoms. In the eighth H site, H is bonded in an L-shaped geometry to two B atoms. In the ninth H site, H is bonded in a single-bond geometry to one B atom. In the tenth H site, H is bonded in an L-shaped geometry to two B atoms. In the eleventh H site, H is bonded in a single-bond geometry to one B atom.