Materials Data on LiIn3 by Materials Project

Abstract

LiIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve In atoms to form LiIn12 cuboctahedra that share corners with four equivalent LiIn12 cuboctahedra, edges with eight equivalent LiIn12 cuboctahedra, edges with sixteen equivalent InLi4In8 cuboctahedra, faces with four equivalent LiIn12 cuboctahedra, and faces with eight equivalent InLi4In8 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.26 Å) Li–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Li and eight In atoms to form distorted InLi4In8 cuboctahedra that share corners with twelve equivalent InLi4In8 cuboctahedra, edges with eight equivalent LiIn12 cuboctahedra, edges with eight equivalent InLi4In8 cuboctahedra, faces with four equivalent LiIn12 cuboctahedra, and faces with ten equivalent InLi4In8 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.26 Å) In–In bond lengths. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent In atoms.