Materials Data on Y3Sn by Materials Project

Abstract

Y3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, corners with fourteen equivalent YY8Sn4 cuboctahedra, edges with six equivalent SnY12 cuboctahedra, edges with twelve equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with sixteen equivalent YY8Sn4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.35–3.53 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Y–Sn bond lengths. Sn is bonded to twelve equivalent Y atoms to form SnY12 cuboctahedra that share corners with six equivalent SnY12 cuboctahedra, corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eighteen equivalent YY8Sn4 cuboctahedra, faces with eight equivalent SnY12 cuboctahedra, and faces with twelve equivalent YY8Sn4 cuboctahedra.