Materials Data on Mg(BH4)2 by Materials Project

Mg(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.06 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.