Zr5Al3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1) and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to two equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(2) and two equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a distorted q6 geometry to two equivalent Zr(1) and eight equivalent Zr(2) atoms.
Zr5Al3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1) and four equivalent Al(2) atoms. Both Zr(1)-Zr(1) bond lengths are 2.68 Å. All Zr(1)-Al(2) bond lengths are 2.90 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to two equivalent Al(1) and four equivalent Al(2) atoms. Both Zr(2)-Al(1) bond lengths are 2.92 Å. There are a spread of Zr(2)-Al(2) bond distances ranging from 2.93-3.13 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(2) and two equivalent Al(1) atoms. Both Al(1)-Al(1) bond lengths are 2.68 Å. In the second Al site, Al(2) is bonded in a distorted q6 geometry to two equivalent Zr(1) and eight equivalent Zr(2) atoms.