Materials Data on LiGaH4 by Materials Project

Abstract

LiGaH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 pentagonal pyramids that share corners with four equivalent GaH4 tetrahedra, edges with two equivalent LiH6 pentagonal pyramids, and an edgeedge with one GaH4 tetrahedra. There are four shorter (1.94 Å) and two longer (2.14 Å) Li–H bond lengths. Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with four equivalent LiH6 pentagonal pyramids and an edgeedge with one LiH6 pentagonal pyramid. There is two shorter (1.58 Å) and two longer (1.62 Å) Ga–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ga3+ atom.