Materials Data on ZnCu2Ni by Materials Project

Abstract

Cu2NiZn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded to eight equivalent Cu and four equivalent Zn atoms to form NiZn4Cu8 cuboctahedra that share corners with twelve equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, faces with six equivalent NiZn4Cu8 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra. All Ni–Cu bond lengths are 2.58 Å. All Ni–Zn bond lengths are 2.54 Å. Cu is bonded to four equivalent Ni, four equivalent Cu, and four equivalent Zn atoms to form CuZn4Cu4Ni4 cuboctahedra that share corners with twelve equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, and faces with ten equivalent CuZn4Cu4Ni4 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to four equivalent Ni and eight equivalent Cu atoms to form ZnCu8Ni4 cuboctahedra that share corners with twelve equivalent ZnCu8Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with six equivalent ZnCu8Ni4 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra.