Materials Data on U2Al20Fe by Materials Project

Abstract

U2FeAl20 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to fifteen Al atoms. There are a spread of U–Al bond distances ranging from 2.89–3.38 Å. Fe is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe and eight Al atoms. There are four shorter (2.62 Å) and four longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 6-coordinate geometry to two equivalent U and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent U and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.19 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.12 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to one U, one Fe, and seven Al atoms. In the seventh Al site, Al is bonded in a linear geometry to two equivalent U and eight Al atoms. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two equivalent U and six Al atoms. Both Al–Al bond lengths are 2.70 Å.