Nb5Sb4 is Titanium telluride structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to four equivalent Nb(2), four equivalent Nb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted face-sharing NbNb8Sb4 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Sb(2), and three equivalent Sb(1) atoms. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(3), and three equivalent Nb(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(2), and three equivalent Nb(3) atoms.
Nb5Sb4 is Titanium telluride structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to four equivalent Nb(2), four equivalent Nb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted face-sharing NbNb8Sb4 cuboctahedra. All Nb(1)-Nb(2) bond lengths are 2.97 Å. All Nb(1)-Nb(3) bond lengths are 2.98 Å. Both Nb(1)-Sb(1) bond lengths are 3.09 Å. Both Nb(1)-Sb(2) bond lengths are 3.09 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Sb(2), and three equivalent Sb(1) atoms. Both Nb(2)-Sb(2) bond lengths are 2.81 Å. There is one shorter (2.81 Å) and two longer (2.85 Å) Nb(2)-Sb(1) bond lengths. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to two equivalent Nb(1), two equivalent Sb(1), and three equivalent Sb(2) atoms. Both Nb(3)-Sb(1) bond lengths are 2.81 Å. There is one shorter (2.81 Å) and two longer (2.85 Å) Nb(3)-Sb(2) bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(3), and three equivalent Nb(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(2), and three equivalent Nb(3) atoms.