Materials Data on Y3Sn by Materials Project

Abstract

Y3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eight equivalent YY8Sn4 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with ten equivalent YY8Sn4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.52 Å) Y–Y bond lengths. All Y–Sn bond lengths are 3.52 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Sn atoms. All Y–Sn bond lengths are 3.31 Å. Sn is bonded to twelve Y atoms to form SnY12 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, edges with sixteen equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with eight equivalent YY8Sn4 cuboctahedra.