Nb5Ni crystallizes in the cubic Fd-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent Nb(2) and three equivalent Ni(1) atoms. In the second Nb site, Nb(2) is bonded in a 14-coordinate geometry to four equivalent Nb(1), eight equivalent Nb(2), and two equivalent Ni(1) atoms. Ni(1) is bonded to six equivalent Nb(1) and six equivalent Nb(2) atoms to form distorted face-sharing NiNb12 cuboctahedra.
Nb5Ni crystallizes in the cubic Fd-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted trigonal non-coplanar geometry to six equivalent Nb(2) and three equivalent Ni(1) atoms. There are three shorter (2.72 Å) and three longer (3.09 Å) Nb(1)-Nb(2) bond lengths. All Nb(1)-Ni(1) bond lengths are 2.63 Å. In the second Nb site, Nb(2) is bonded in a 14-coordinate geometry to four equivalent Nb(1), eight equivalent Nb(2), and two equivalent Ni(1) atoms. There are four shorter (3.11 Å) and four longer (3.18 Å) Nb(2)-Nb(2) bond lengths. Both Nb(2)-Ni(1) bond lengths are 3.10 Å. Ni(1) is bonded to six equivalent Nb(1) and six equivalent Nb(2) atoms to form distorted face-sharing NiNb12 cuboctahedra.