Materials Data on Sc6Al16Ru7 by Materials Project

Abstract

Sc6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.92 Å) and four longer (2.97 Å) Sc–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing RuSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.71 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 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Ru atoms.