Materials Data on ZnCu3 by Materials Project

Abstract

Cu3Zn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with twelve equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuCu12 cuboctahedra, faces with two equivalent ZnZn6Cu6 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.55 Å) and six longer (2.61 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with eighteen equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with twelve CuCu12 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. All Cu–Zn bond lengths are 2.61 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with twelve equivalent CuCu12 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with twelve equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.