Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve equivalent Ni(1) atoms to form ZrNi12 cuboctahedra that share corners with six equivalent Zr(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with eight equivalent Zr(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Zr(1) and eight equivalent Ni(1) atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent Zr(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with six equivalent Zr(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Zr4Ni8 cuboctahedra.
Ni3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve equivalent Ni(1) atoms to form ZrNi12 cuboctahedra that share corners with six equivalent Zr(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with eight equivalent Zr(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.68 Å) Zr(1)-Ni(1) bond lengths. Ni(1) is bonded to four equivalent Zr(1) and eight equivalent Ni(1) atoms to form distorted NiZr4Ni8 cuboctahedra that share corners with four equivalent Zr(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Zr4Ni8 cuboctahedra, edges with six equivalent Zr(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Zr4Ni8 cuboctahedra, faces with four equivalent Zr(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Zr4Ni8 cuboctahedra. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.46-2.80 Å.