Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Sb(1) and five equivalent Sb(2) atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb7 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to six equivalent Zr(1) atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.
Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Sb(1) and five equivalent Sb(2) atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb7 pentagonal bipyramids. Both Zr(1)-Sb(1) bond lengths are 2.89 Å. There are a spread of Zr(1)-Sb(2) bond distances ranging from 2.91-3.13 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(2) atoms. All Zr(2)-Sb(2) bond lengths are 3.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to six equivalent Zr(1) atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.