Materials Data on Be(B3H7)2 by Materials Project

Abstract

BeB5H13BH is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four BeB5H13 clusters. In each BeB5H13 cluster, Be2+ is bonded in a 4-coordinate geometry to four H+0.71+ atoms. There are a spread of Be–H bond distances ranging from 1.53–1.59 Å. There are five inequivalent B2- sites. In the first B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the fifth B2- site, B2- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. There are thirteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom.