Zr3Ir crystallizes in the tetragonal I-42m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a water-like geometry to two equivalent Ir(1) atoms. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Ir(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Ir(1) atoms. Ir(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and four equivalent Zr(2) atoms.
Zr3Ir crystallizes in the tetragonal I-42m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a water-like geometry to two equivalent Ir(1) atoms. Both Zr(1)-Ir(1) bond lengths are 2.78 Å. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Ir(1) atoms. Both Zr(3)-Ir(1) bond lengths are 2.79 Å. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Ir(1) atoms. There are two shorter (2.74 Å) and two longer (2.94 Å) Zr(2)-Ir(1) bond lengths. Ir(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and four equivalent Zr(2) atoms.