Zr5AlSn3 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 8-coordinate geometry to two equivalent Zr(1) and six equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Al(1) and five equivalent Sn(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sn5 pentagonal bipyramids. Al(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing AlZr6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.
Zr5AlSn3 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 8-coordinate geometry to two equivalent Zr(1) and six equivalent Sn(1) atoms. Both Zr(1)-Zr(1) bond lengths are 2.95 Å. All Zr(1)-Sn(1) bond lengths are 3.08 Å. In the second Zr site, Zr(2) is bonded to two equivalent Al(1) and five equivalent Sn(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sn5 pentagonal bipyramids. Both Zr(2)-Al(1) bond lengths are 2.77 Å. There are a spread of Zr(2)-Sn(1) bond distances ranging from 2.99-3.12 Å. Al(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing AlZr6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.