Materials Data on Mg(BH4)2 by Materials Project

Abstract

Mg(BH4)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two Mg(BH4)2 frameworks. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve equivalent H+0.50+ atoms to form distorted MgH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 2.30 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent H+0.50+ atoms to form MgH4 tetrahedra that share corners with four equivalent BH4 tetrahedra. All Mg–H bond lengths are 1.80 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one MgH4 tetrahedra and a faceface with one MgH12 cuboctahedra. There is three shorter (1.22 Å) and one longer (1.24 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a linear geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Mg2+ and one B3- atom.