Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sb(1) and two equivalent S(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. S(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SZr6 octahedra.
Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Zr(1)-Sb(1) bond lengths are 3.00 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sb(1) and two equivalent S(1) atoms. There are a spread of Zr(2)-Sb(1) bond distances ranging from 2.95-3.30 Å. Both Zr(2)-S(1) bond lengths are 2.61 Å. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. S(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SZr6 octahedra.