Materials Data on Sc(MnAl2)4 by Materials Project

Abstract

Sc(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to twelve Al atoms. There are four shorter (2.87 Å) and eight longer (3.22 Å) Sc–Al bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Mn and eight Al atoms. Both Mn–Mn bond lengths are 2.58 Å. There are four shorter (2.53 Å) and four longer (2.62 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sc, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.