Materials Data on Sc3Mn3Al7Si5 by Materials Project

Abstract

Sc3Mn3Al7Si5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Al and four Si atoms. There are a spread of Sc–Al bond distances ranging from 2.88–3.06 Å. There are two shorter (2.68 Å) and two longer (2.83 Å) Sc–Si bond lengths. Mn is bonded in a 12-coordinate geometry to four equivalent Al and four Si atoms. All Mn–Al bond lengths are 2.52 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent Sc, two equivalent Mn, three Al, and three Si atoms. There are two shorter (2.75 Å) and one longer (2.80 Å) Al–Al bond lengths. There are two shorter (2.63 Å) and one longer (2.66 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, three equivalent Mn, and three equivalent Al atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sc, two equivalent Mn, four equivalent Al, and two equivalent Si atoms. Both Si–Si bond lengths are 2.66 Å.