Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Hf(1) is bonded to six equivalent Sb(1) atoms to form face-sharing HfSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Ce(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Ce(1) and two equivalent Sb(2) atoms.
Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. All Ce(1)-Sb(2) bond lengths are 3.37 Å. There are a spread of Ce(1)-Sb(1) bond distances ranging from 3.23-3.41 Å. Hf(1) is bonded to six equivalent Sb(1) atoms to form face-sharing HfSb6 octahedra. All Hf(1)-Sb(1) bond lengths are 2.94 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Ce(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Ce(1) and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.17 Å.