Materials Data on Mg3Al8FeSi6 by Materials Project

Abstract

Al8Mg3FeSi6 is delta Molybdenum Boride-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to five Al and two equivalent Si atoms. There are one shorter (2.91 Å) and four longer (2.96 Å) Mg–Al bond lengths. Both Mg–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Si atoms. All Fe–Al bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.41 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent Si atoms. All Al–Al bond lengths are 2.72 Å. All Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Fe, four equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 7-coordinate geometry to one Mg, one Fe, and five Al atoms.