Zr5Sn3Se 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 Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Se(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Se(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SeZr6 octahedra.
Zr5Sn3Se 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 Sn(1) atoms. All Zr(1)-Sn(1) bond lengths are 3.05 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Se(1) atoms. There are a spread of Zr(2)-Sn(1) bond distances ranging from 2.94-3.24 Å. Both Zr(2)-Se(1) bond lengths are 2.73 Å. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Se(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SeZr6 octahedra.