Materials Data on Al37(Fe6Cu)2 by Materials Project

Abstract

Al37(Fe6Cu)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.78 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 11-coordinate geometry to one Cu and ten Al atoms. The Fe–Cu bond length is 2.82 Å. There are a spread of Fe–Al bond distances ranging from 2.42–2.82 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.88 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.62 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.64 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.65 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.61 Å. In the seventh Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.62 Å. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Fe–Cu bond length is 2.59 Å. There are a spread of Fe–Al bond distances ranging from 2.33–2.63 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.44–2.70 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.72 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.38–2.62 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to two Fe and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.56–2.74 Å. There are twenty-six inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and two equivalent Al atoms. Both Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Fe and four Al atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe and two Al atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, one Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.87 Å. In the sixth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.86 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two Fe, one Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Fe and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.85 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.68 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.83 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fifteenth Al site, Al is bonded in a 4-coordinate geometry to four Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–2.89 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.75 Å) Al–Al bond lengths. In the eighteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.71 Å. In the nineteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.70 Å. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-second Al site, Al is bonded in a 1-coordinate geometry to three Fe, one Cu, and two equivalent Al atoms. In the twenty-third Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. The Al–Al bond length is 2.51 Å. In the twenty-fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to four Fe, one Cu, and six Al atoms. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms.