Materials Data on Zr6Ga16Ir7 by Materials Project
Zr6Ir7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Ga atoms. All Zr–Ir bond lengths are 3.19 Å. There are four shorter (2.79 Å) and four longer (3.13 Å) Zr–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing IrZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Ir atoms.