Materials Data on Be(B3H8)2 by Materials Project

Abstract

Be(B3H7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules and four Be(B3H7)2 clusters. In each Be(B3H7)2 cluster, Be2+ is bonded in a 3-coordinate geometry to one B3- and three H1+ atoms. The Be–B bond length is 1.99 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–H bond length. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.43 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.27 Å. In the fourth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.79 Å. There are a spread of B–H bond distances ranging from 1.20–1.33 Å. In the fifth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.54 Å. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B3- site, B3- is bonded in a 2-coordinate geometry to one Be2+, two B3-, and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the twelfth H1+ site, H1+ is bonded in a 2-coordinate geometry to two B3- atoms. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom.