Materials Data on Sc11Ir4 by Materials Project

Abstract

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.