Materials Data on B3H4 by Materials Project

Abstract

B9H11(BH2)2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B9H11 clusters, and four BH2 clusters. In each B9H11 cluster, there are nine inequivalent B sites. In the first B site, B is bonded in a distorted L-shaped geometry to two H atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. In the second B site, B is bonded in a 1-coordinate geometry to five B and one H atom. There are a spread of B–B bond distances ranging from 1.61–1.75 Å. The B–H bond length is 1.49 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H atom. The B–H bond length is 1.19 Å. In the fourth 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 fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B site, B is bonded in a distorted water-like geometry to two H atoms. Both B–H bond lengths are 1.28 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.18 Å. In the eighth 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 ninth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. 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 a single-bond geometry to one B atom. In the eighth H site, H is bonded in a bent 120 degrees geometry to two B atoms. In the ninth H site, H is bonded in a distorted L-shaped geometry to two B atoms. In the tenth H site, H is bonded in a single-bond geometry to one B atom. In the eleventh H site, H is bonded in a water-like geometry to two B atoms. In each BH2 cluster, there are two inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four 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.