Materials Data on ZnCu2 by Materials Project

Abstract

Cu2Zn is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cu is bonded to nine equivalent Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with three equivalent ZnZn6Cu6 cuboctahedra, corners with nine equivalent CuZn3Cu9 cuboctahedra, edges with nine equivalent ZnZn6Cu6 cuboctahedra, edges with fifteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.64 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuZn3Cu9 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen equivalent CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å.