Ce3ZrSb5 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. Zr(1) is bonded to six equivalent Sb(1) atoms to form face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Ce(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbCe5Zr2 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.
Ce3ZrSb5 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 3.24-3.39 Å. Zr(1) is bonded to six equivalent Sb(1) atoms to form face-sharing ZrSb6 octahedra. All Zr(1)-Sb(1) bond lengths are 2.96 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Ce(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbCe5Zr2 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 3.19 Å.