Materials Data on Zn3Ni by Materials Project

Abstract

NiZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent NiZn12 cuboctahedra, corners with twelve equivalent ZnZn8Ni4 cuboctahedra, edges with eighteen equivalent ZnZn8Ni4 cuboctahedra, faces with eight equivalent NiZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Ni4 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.66 Å) Ni–Zn bond lengths. Zn is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted ZnZn8Ni4 cuboctahedra that share corners with four equivalent NiZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Ni4 cuboctahedra, edges with six equivalent NiZn12 cuboctahedra, edges with twelve equivalent ZnZn8Ni4 cuboctahedra, faces with four equivalent NiZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Ni4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.72 Å.