Materials Data on Al3Fe2Si3 by Materials Project

Abstract

Fe2Al3Si3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to five Al and five Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.66 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.44 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to four Al and five Si atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.62 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.45 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to six Al and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.85 Å. There are a spread of Fe–Si bond distances ranging from 2.29–2.50 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to six Al and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.31–2.52 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and five Si atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.88 Å. There are a spread of Al–Si bond distances ranging from 2.53–3.04 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three Fe, four Al, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.51–2.94 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Fe, three Al, and five Si atoms. There are one shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.60–3.03 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe, three Al, and four Si atoms. The Al–Al bond length is 2.59 Å. There are a spread of Al–Si bond distances ranging from 2.57–2.64 Å. In the fifth Al site, Al is bonded in a 8-coordinate geometry to three Fe, two Al, and five Si atoms. There are a spread of Al–Si bond distances ranging from 2.51–2.76 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Fe and six Si atoms. There are a spread of Al–Si bond distances ranging from 2.48–2.98 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Fe and six Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Fe and seven Al atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to three Fe, three Al, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.69 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to three Fe, five Al, and two Si atoms. The Si–Si bond length is 2.67 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to three Fe, five Al, and two Si atoms. The Si–Si bond length is 2.74 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to three Fe, three Al, and four Si atoms. The Si–Si bond length is 2.60 Å.