Materials Data on Be(BH4)2 by Materials Project

Abstract

Be(BH4)2 crystallizes in the tetragonal I4_1cd space group. The structure is one-dimensional and consists of four Be(BH4)2 ribbons oriented in the (0, 0, 1) direction. Be2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Be–H bond distances ranging from 1.55–1.69 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.20 Å) and two longer (1.26 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom.