Materials Data on Zn3Cu by Materials Project

Abstract

CuZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Zn atoms to form CuZn12 cuboctahedra that share corners with six equivalent CuZn12 cuboctahedra, corners with twelve equivalent ZnZn8Cu4 cuboctahedra, edges with eighteen equivalent ZnZn8Cu4 cuboctahedra, faces with eight equivalent CuZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Cu4 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.71 Å) Cu–Zn bond lengths. Zn is bonded to four equivalent Cu and eight equivalent Zn atoms to form distorted ZnZn8Cu4 cuboctahedra that share corners with four equivalent CuZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Cu4 cuboctahedra, edges with six equivalent CuZn12 cuboctahedra, edges with twelve equivalent ZnZn8Cu4 cuboctahedra, faces with four equivalent CuZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Cu4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.67–2.75 Å.