Materials Data on ZnCu2Ni by Materials Project

Abstract

Cu2NiZn is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Cu, and three equivalent Zn atoms to form distorted NiZn3Cu3Ni6 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuCu9Ni3 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. All Ni–Cu bond lengths are 2.51 Å. All Ni–Zn bond lengths are 2.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.59 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to three equivalent Ni and nine Cu atoms to form CuCu9Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.59 Å. Zn is bonded to three equivalent Ni, three equivalent Cu, and six equivalent Zn atoms to form distorted ZnZn6Cu3Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuZn3Cu9 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å.