Nb5(NiP)4 crystallizes in the tetragonal I4/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. In the second Nb site, Nb(2) is bonded in a square co-planar geometry to four equivalent P(1) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to three equivalent P(1) atoms. P(1) is bonded in a 9-coordinate geometry to one Nb(2), five equivalent Nb(1), and three equivalent Ni(1) atoms.
Nb5(NiP)4 crystallizes in the tetragonal I4/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. There are a spread of Nb(1)-P(1) bond distances ranging from 2.59-2.72 Å. In the second Nb site, Nb(2) is bonded in a square co-planar geometry to four equivalent P(1) atoms. All Nb(2)-P(1) bond lengths are 2.66 Å. Ni(1) is bonded in a distorted trigonal planar geometry to three equivalent P(1) atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Ni(1)-P(1) bond length. P(1) is bonded in a 9-coordinate geometry to one Nb(2), five equivalent Nb(1), and three equivalent Ni(1) atoms.