Materials Data on LiSn3 by Materials Project

Abstract

LiSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Sn atoms to form LiSn12 cuboctahedra that share corners with four equivalent LiSn12 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with sixteen equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with eight equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and eight Sn atoms to form distorted SnLi4Sn8 cuboctahedra that share corners with twelve equivalent SnLi4Sn8 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with eight equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with ten equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Sn atoms.