La3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Nb(1) is bonded to six equivalent Sb(1) atoms to form face-sharing NbSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of edge, face, and corner-sharing SbLa5Nb2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(2) atoms.
La3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. All La(1)-Sb(2) bond lengths are 3.38 Å. There are a spread of La(1)-Sb(1) bond distances ranging from 3.24-3.48 Å. Nb(1) is bonded to six equivalent Sb(1) atoms to form face-sharing NbSb6 octahedra. All Nb(1)-Sb(1) bond lengths are 2.90 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of edge, face, and corner-sharing SbLa5Nb2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.17 Å.