Materials Data on Sc25InIr7 by Materials Project

Abstract

Sc25Ir7In crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.71 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing ScIr4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.94 Å) Sc–Ir bond lengths. In the fourth Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Ir and one In atom. There are a spread of Sc–Ir bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Sc atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.