Materials Data on Al2(FeSi)3 by Materials Project

Abstract

Al2Fe3Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi6 pentagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.22–2.51 Å. In the second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.35 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.48–3.02 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Al–Si bond distances ranging from 2.65–3.04 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to five Fe2+, five Al3+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four Fe2+, one Al3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to six Fe2+ and two equivalent Al3+ atoms.