Materials Data on Zn3Sn by Materials Project

Abstract

Zn3Sn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent Sn atoms to form ZnZn8Sn4 cuboctahedra that share corners with twelve equivalent ZnZn8Sn4 cuboctahedra, edges with eight equivalent SnZn12 cuboctahedra, edges with sixteen ZnZn8Sn4 cuboctahedra, faces with four equivalent SnZn12 cuboctahedra, and faces with fourteen ZnZn8Sn4 cuboctahedra. There are four shorter (2.93 Å) and four longer (3.01 Å) Zn–Zn bond lengths. All Zn–Sn bond lengths are 3.01 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent Sn atoms to form distorted ZnZn8Sn4 cuboctahedra that share corners with four equivalent ZnZn8Sn4 cuboctahedra, corners with eight equivalent SnZn12 cuboctahedra, edges with twenty-four ZnZn8Sn4 cuboctahedra, faces with six equivalent SnZn12 cuboctahedra, and faces with twelve ZnZn8Sn4 cuboctahedra. All Zn–Sn bond lengths are 2.93 Å. Sn is bonded to twelve Zn atoms to form SnZn12 cuboctahedra that share corners with four equivalent SnZn12 cuboctahedra, corners with eight equivalent ZnZn8Sn4 cuboctahedra, edges with eight equivalent SnZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Sn4 cuboctahedra, faces with four equivalent SnZn12 cuboctahedra, and faces with fourteen ZnZn8Sn4 cuboctahedra.