Zr5Al3 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 Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.
Zr5Al3 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 Al(1) atoms. Both Zr(1)-Zr(1) bond lengths are 2.77 Å. All Zr(1)-Al(1) bond lengths are 2.92 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to five equivalent Al(1) atoms. There are a spread of Zr(2)-Al(1) bond distances ranging from 2.86-3.07 Å. Al(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.