Materials Data on Zn3Ni by Materials Project

Abstract

NiZn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with four equivalent NiZn12 cuboctahedra, corners with eight equivalent ZnZn8Ni4 cuboctahedra, edges with eight equivalent NiZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with fourteen ZnZn8Ni4 cuboctahedra. There are four shorter (2.59 Å) and eight longer (2.69 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ni and eight Zn atoms to form ZnZn8Ni4 cuboctahedra that share corners with twelve equivalent ZnZn8Ni4 cuboctahedra, edges with eight equivalent NiZn12 cuboctahedra, edges with sixteen ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with fourteen ZnZn8Ni4 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.69 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted ZnZn8Ni4 cuboctahedra that share corners with four equivalent ZnZn8Ni4 cuboctahedra, corners with eight equivalent NiZn12 cuboctahedra, edges with twenty-four ZnZn8Ni4 cuboctahedra, faces with six equivalent NiZn12 cuboctahedra, and faces with twelve ZnZn8Ni4 cuboctahedra.