Materials Data on B5H8 by Materials Project

Abstract

B5H8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B3H5 clusters. In each B3H5 cluster, there are nine 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 1.19–1.36 Å. In the second 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 (1.35 Å) B–H bond length. In the third 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 1.19–1.36 Å. In the fourth B site, B is bonded in a distorted L-shaped geometry to one B and two H atoms. The B–B bond length is 1.68 Å. Both B–H bond lengths are 1.37 Å. In the fifth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the sixth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the seventh B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.71 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the eighth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.70 Å. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the ninth B site, B is bonded in a 5-coordinate geometry to five B atoms. There are fifteen 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 an L-shaped geometry to two B atoms. 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 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 a single-bond geometry to one B atom. 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 a single-bond geometry to one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to two B atoms. In the twelfth H site, H is bonded in an L-shaped geometry to two B atoms. In the thirteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fourteenth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifteenth H site, H is bonded in an L-shaped geometry to two B atoms.