Materials Data on Lu3Sn by Materials Project

Abstract

Lu3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Sn atoms to form distorted LuLu8Sn4 cuboctahedra that share corners with twelve equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with ten equivalent LuLu8Sn4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.43 Å) Lu–Lu bond lengths. All Lu–Sn bond lengths are 3.43 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to eight equivalent Lu and four equivalent Sn atoms. All Lu–Sn bond lengths are 3.23 Å. Sn is bonded to twelve Lu atoms to form SnLu12 cuboctahedra that share corners with four equivalent SnLu12 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, edges with sixteen equivalent LuLu8Sn4 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with eight equivalent LuLu8Sn4 cuboctahedra.