Nb5Sb4 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 Sb(1) atoms. In the second Nb site, Nb(2) is bonded in a body-centered cubic geometry to eight equivalent Sb(1) atoms. Sb(1) is bonded in a 7-coordinate geometry to two equivalent Nb(2) and five equivalent Nb(1) atoms.
Nb5Sb4 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 Sb(1) atoms. There are a spread of Nb(1)-Sb(1) bond distances ranging from 2.89-3.09 Å. In the second Nb site, Nb(2) is bonded in a body-centered cubic geometry to eight equivalent Sb(1) atoms. All Nb(2)-Sb(1) bond lengths are 2.88 Å. Sb(1) is bonded in a 7-coordinate geometry to two equivalent Nb(2) and five equivalent Nb(1) atoms.