Materials Data on Sc50In3Rh13 by Materials Project

Abstract

Sc50Rh13In3 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 Rh atoms. Both Sc–Rh bond lengths are 2.74 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Rh and one In atom. There are a spread of Sc–Rh bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. In the third Sc site, Sc is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing ScRh4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.99 Å) Sc–Rh bond lengths. In the fourth Sc site, Sc is bonded in a distorted single-bond geometry to one Rh and one In atom. The Sc–Rh bond length is 2.68 Å. The Sc–In bond length is 3.09 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Sc atoms. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the second In site, In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.