Materials Data on Al5FeNi by Materials Project

Al5FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first 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 2.34–2.68 Å. In the second 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 2.36–2.63 Å. In the third 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 2.41–2.69 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.75 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe, one Ni, and one Al atom. The Al–Al bond length is 2.60 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Fe, three Ni, and one Al atom. The Al–Al bond length is 2.67 Å. In the fifth Al site, Al is bonded to two equivalent Fe, four Ni, and six Al atoms to form distorted face-sharing AlAl6Fe2Ni4 cuboctahedra. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Fe and one Ni atom. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Fe atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Fe and two Ni atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Fe and two equivalent Ni atoms.