Materials Data on Al2Fe3Si4 by Materials Project

Abstract

Al2Fe3Si4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Fe, two equivalent Al, and seven Si atoms. The Fe–Fe bond length is 2.52 Å. There are one shorter (2.53 Å) and one longer (2.62 Å) Fe–Al bond lengths. There are a spread of Fe–Si bond distances ranging from 2.33–2.56 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to four equivalent Al and five Si atoms. All Fe–Al bond lengths are 2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.42 Å. Al is bonded in a 11-coordinate geometry to four Fe, two equivalent Al, and five Si atoms. There are one shorter (2.61 Å) and one longer (2.84 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.55–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Fe, two equivalent Al, and three Si atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Fe, four equivalent Al, and one Si atom. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to six Fe, two equivalent Al, and three Si atoms.