Materials Data on LiGa3 by Materials Project

Abstract

LiGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share corners with four equivalent LiGa12 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with sixteen equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with eight equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and eight longer (2.90 Å) Li–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Li and eight Ga atoms to form distorted GaLi4Ga8 cuboctahedra that share corners with twelve equivalent GaLi4Ga8 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, edges with eight equivalent GaLi4Ga8 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with ten equivalent GaLi4Ga8 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Ga atoms.