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Zr2Al is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to one Zr and four equivalent Al atoms. The Zr–Zr bond length is 2.95 Å. All Zr–Al bond lengths are 2.93 Å. Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å.
Zr2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are two shorter (2.98 Å) and six longer (3.20 Å) Zr–Zr bond lengths. All Zr–Al bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.98 Å) Zr–Al bond lengths. Al is bonded in a 5-coordinate geometry to eleven Zr atoms.