Materials Data on Zr6Al16Ir7 by Materials Project
Zr6Ir7Al16 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 Al atoms. All Zr–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Al atoms to form distorted IrZr4Al8 cuboctahedra that share corners with four equivalent IrZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Ir4 tetrahedra, edges with four equivalent AlZr3Ir4 tetrahedra, and faces with eight equivalent IrZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Al site, Al is bonded to three equivalent Zr and four Ir atoms to form distorted AlZr3Ir4 tetrahedra that share corners with six equivalent IrZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Ir4 tetrahedra, edges with three equivalent IrZr4Al8 cuboctahedra, edges with three equivalent AlZr3Ir4 tetrahedra, and faces with three equivalent AlZr3Ir4 tetrahedra.