Materials Data on Zn3Si by Materials Project

Abstract

Zn3Si 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 Si atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent ZnZn8Si4 cuboctahedra, edges with eight equivalent SiZn12 cuboctahedra, edges with sixteen ZnZn8Si4 cuboctahedra, faces with four equivalent SiZn12 cuboctahedra, and faces with fourteen ZnZn8Si4 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.79 Å) Zn–Zn bond lengths. All Zn–Si bond lengths are 2.79 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent Si atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent ZnZn8Si4 cuboctahedra, corners with eight equivalent SiZn12 cuboctahedra, edges with twenty-four ZnZn8Si4 cuboctahedra, faces with six equivalent SiZn12 cuboctahedra, and faces with twelve ZnZn8Si4 cuboctahedra. All Zn–Si bond lengths are 2.78 Å. Si is bonded to twelve Zn atoms to form SiZn12 cuboctahedra that share corners with four equivalent SiZn12 cuboctahedra, corners with eight equivalent ZnZn8Si4 cuboctahedra, edges with eight equivalent SiZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Si4 cuboctahedra, faces with four equivalent SiZn12 cuboctahedra, and faces with fourteen ZnZn8Si4 cuboctahedra.