Materials Data on Zn3B by Materials Project

Abstract

BZn3 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 B atoms to form distorted ZnZn8B4 cuboctahedra that share corners with twelve equivalent ZnZn8B4 cuboctahedra, edges with eight equivalent BZn12 cuboctahedra, edges with sixteen ZnZn8B4 cuboctahedra, faces with four equivalent BZn12 cuboctahedra, and faces with fourteen ZnZn8B4 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. All Zn–B bond lengths are 2.63 Å. In the second Zn site, Zn is bonded to eight equivalent Zn and four equivalent B atoms to form ZnZn8B4 cuboctahedra that share corners with four equivalent ZnZn8B4 cuboctahedra, corners with eight equivalent BZn12 cuboctahedra, edges with twenty-four ZnZn8B4 cuboctahedra, faces with six equivalent BZn12 cuboctahedra, and faces with twelve ZnZn8B4 cuboctahedra. All Zn–B bond lengths are 2.63 Å. B is bonded to twelve Zn atoms to form BZn12 cuboctahedra that share corners with four equivalent BZn12 cuboctahedra, corners with eight equivalent ZnZn8B4 cuboctahedra, edges with eight equivalent BZn12 cuboctahedra, edges with sixteen equivalent ZnZn8B4 cuboctahedra, faces with four equivalent BZn12 cuboctahedra, and faces with fourteen ZnZn8B4 cuboctahedra.