Materials Data on Al3FeSi2 by Materials Project

Abstract

Al3FeSi2 crystallizes in the orthorhombic Pbcn 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 2.37–2.59 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Si bond lengths. 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. There are two shorter (2.66 Å) and two longer (2.71 Å) Al–Al bond lengths. There are two shorter (2.67 Å) and two longer (2.72 Å) Al–Si bond lengths. 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 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 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 2.68 Å.