Materials Data on Lu(Al5Fe)2 by Materials Project

Abstract

Lu(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Lu–Fe bond lengths are 3.40 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Lu, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlLuAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.