Materials Data on Li3In by Materials Project

Abstract

Li3In 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 In atoms to form distorted LiLi8In4 cuboctahedra that share corners with twelve equivalent LiLi8In4 cuboctahedra, edges with eight equivalent LiLi8In4 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with ten equivalent LiLi8In4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.03 Å) Li–Li bond lengths. All Li–In bond lengths are 3.03 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent In atoms. All Li–In bond lengths are 2.90 Å. In is bonded to twelve Li atoms to form InLi12 cuboctahedra that share corners with four equivalent InLi12 cuboctahedra, edges with eight equivalent InLi12 cuboctahedra, edges with sixteen equivalent LiLi8In4 cuboctahedra, faces with four equivalent InLi12 cuboctahedra, and faces with eight equivalent LiLi8In4 cuboctahedra.