Materials Data on LiAlH4 by Materials Project

Abstract

LiAlH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.96–2.11 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.63 Å) and three longer (1.64 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Al3+ atom.