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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc(Al2Fe)4 by Materials Project

ScFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Sc–Fe bond lengths are 3.29 Å. There are four shorter (2.88 Å) and eight longer (3.12 Å) Sc–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Sc, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(AlFe)6 by Materials Project

Sc(FeAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.20 Å) and eight longer (3.25 Å) Sc–Fe bond lengths. There are a spread of Sc–Al bond distances ranging from 2.80–2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four Fe, and six Al atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. There are two shorter (2.51 Å) and four longer (2.57 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Al atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Sc, six Fe, and one Al atom. The Al–Al bond length is 2.83 Å. In the third Al site, Al is bonded in a 6-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗