Materials Data on Li3Ga by Materials Project

Abstract

Li3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Ga atoms to form distorted LiLi8Ga4 cuboctahedra that share corners with twelve equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent LiLi8Ga4 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with ten equivalent LiLi8Ga4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.88 Å) Li–Li bond lengths. All Li–Ga bond lengths are 2.88 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Ga atoms. All Li–Ga bond lengths are 2.76 Å. Ga is bonded to twelve Li atoms to form GaLi12 cuboctahedra that share corners with four equivalent GaLi12 cuboctahedra, edges with eight equivalent GaLi12 cuboctahedra, edges with sixteen equivalent LiLi8Ga4 cuboctahedra, faces with four equivalent GaLi12 cuboctahedra, and faces with eight equivalent LiLi8Ga4 cuboctahedra.