Materials Data on Al3FeSi2 by Materials Project

Abstract

Al3FeSi2 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to six Al and four equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.32–2.50 Å. All Fe–Si bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe, four equivalent Al, and four equivalent Si atoms. All Al–Al bond lengths are 2.67 Å. All Al–Si bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two equivalent Fe, three Al, and four equivalent Si atoms. The Al–Al bond length is 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. Si is bonded in a 9-coordinate geometry to two equivalent Fe, six Al, and one Si atom. The Si–Si bond length is 2.52 Å.