Materials Data on Al53Fe17Si12 by Materials Project

Abstract

Fe17Al53Si12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.31 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.34 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.63 Å. The Fe–Si bond length is 2.33 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.63 Å. The Fe–Si bond length is 2.33 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.65 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a distorted q6 geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.33 Å. In the ninth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.62–2.70 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.74 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.60–3.07 Å. The Al–Si bond length is 2.77 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.86 Å) Al–Al bond lengths. The Al–Si bond length is 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. The Al–Si bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.80–2.99 Å. The Al–Si bond length is 2.75 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.87 Å. The Al–Si bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.63–2.93 Å. The Al–Si bond length is 2.81 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.08 Å. The Al–Si bond length is 2.84 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.06 Å. The Al–Si bond length is 2.86 Å. In the twelfth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. The Al–Si bond length is 2.79 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Al bond length is 2.93 Å. The Al–Si bond length is 2.80 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. The Al–Si bond length is 2.85 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.79 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.71 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. The Al–Al bond length is 2.81 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.70 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.63 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the nineteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.64 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twentieth Al site, Al is bonded in a 2-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the twenty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Si bond lengths. In the twenty-fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, four Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Al–Si bond lengths. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. The Al–Al bond length is 2.80 Å. There are one shorter (2.63 Å) and one longer (2.76 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Al–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom.