Ni5Zr crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1) and twelve equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to three equivalent Zr(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing NiZr3Ni9 cuboctahedra.
Ni5Zr crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1) and twelve equivalent Ni(2) atoms. All Zr(1)-Ni(1) bond lengths are 2.88 Å. All Zr(1)-Ni(2) bond lengths are 2.76 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Ni(2) atoms. All Ni(1)-Ni(2) bond lengths are 2.75 Å. In the second Ni site, Ni(2) is bonded to three equivalent Zr(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing NiZr3Ni9 cuboctahedra. There are three shorter (2.32 Å) and three longer (2.38 Å) Ni(2)-Ni(2) bond lengths.