Materials Data on MgSc5Al4 by Materials Project

Abstract

MgSc5Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.05 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) Sc–Al bond lengths. In the third Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms.