Materials Data on LuAl7Fe5 by Materials Project

Abstract

LuFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Lu–Fe bond distances ranging from 3.17–3.32 Å. There are a spread of Lu–Al bond distances ranging from 2.85–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeLu2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.67 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Lu, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.78 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, five Fe, and five Al atoms.