Zr5BSn3 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 two equivalent B(1) and five equivalent Sn(1) atoms. B(1) is bonded to six equivalent Zr(2) atoms to form face-sharing BZr6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.
Zr5BSn3 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 3.00 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Sn(1) atoms. Both Zr(2)-B(1) bond lengths are 2.44 Å. There are a spread of Zr(2)-Sn(1) bond distances ranging from 2.96-3.26 Å. B(1) is bonded to six equivalent Zr(2) atoms to form face-sharing BZr6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.