Materials Data on Zr6Al16Ru7 by Materials Project
Zr6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Zr–Ru bond lengths are 3.15 Å. There are four shorter (2.90 Å) and four longer (3.03 Å) Zr–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing RuZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr and four Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ru atoms.