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Zr2Ir 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 four equivalent Ir atoms. All Zr–Ir bond lengths are 2.82 Å. Ir is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
Zr2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Zr–Ir bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.74 Å) and two longer (3.21 Å) Zr–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Zr atoms.