La3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. Hf(1) is bonded to six equivalent Sb(2) atoms to form face-sharing HfSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Hf(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Hf2 pentagonal bipyramids.
La3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. All La(1)-Sb(1) bond lengths are 3.41 Å. There are a spread of La(1)-Sb(2) bond distances ranging from 3.26-3.51 Å. Hf(1) is bonded to six equivalent Sb(2) atoms to form face-sharing HfSb6 octahedra. All Hf(1)-Sb(2) bond lengths are 2.94 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 3.20 Å. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Hf(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Hf2 pentagonal bipyramids.