Materials Data on Sc6Al16Ir7 by Materials Project

Abstract

Sc6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ir and eight Al atoms. All Sc–Ir bond lengths are 3.14 Å. There are four shorter (2.93 Å) and four longer (3.01 Å) Sc–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing IrSc4Al8 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 4-coordinate geometry to three equivalent Sc and four Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ir atoms.