Materials Data on Ca(BH4)2 by Materials Project

Abstract

Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form CaH12 cuboctahedra that share edges with four equivalent CaH12 cuboctahedra and edges with six equivalent BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.32–2.60 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 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 distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.