Materials Data on Th(Al5Fe)2 by Materials Project

Abstract

ThFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Th–Fe bond lengths are 3.43 Å. There are a spread of Th–Al bond distances ranging from 3.15–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Th and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.54–2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Th, two equivalent Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.01 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Th, 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 2-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. All Al–Al bond lengths are 2.78 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Th, two equivalent Fe, and eight Al atoms. The Al–Al bond length is 2.68 Å.