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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(Al2Fe)4 by Materials Project

Th(FeAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Th–Fe bond lengths are 3.36 Å. There are four shorter (3.04 Å) and eight longer (3.20 Å) Th–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.55 Å) and four longer (2.67 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(Al5Fe)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2Fe3 by Materials Project

ThFe3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Al atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.37 Å. All Th–Al bond lengths are 3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Al atoms to form distorted FeTh4Al4Fe4 cuboctahedra that share corners with eight equivalent FeTh4Al4Fe4 cuboctahedra, corners with eight equivalent AlTh4Al2Fe6 cuboctahedra, edges with two equivalent FeTh4Al4Fe4 cuboctahedra, edges with eight equivalent AlTh4Al2Fe6 cuboctahedra, faces with two equivalent FeTh4Al4Fe4 cuboctahedra, and faces with eight equivalent AlTh4Al2Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Al bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Fe, and four equivalent Al atoms. All Fe–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Th, six Fe, and two equivalent Al atoms to form distorted AlTh4Al2Fe6 cuboctahedra that share corners with four equivalent FeTh4Al4Fe4 cuboctahedra, corners with twelve equivalent AlTh4Al2Fe6 cuboctahedra, edges with four equivalent FeTh4Al4Fe4 cuboctahedra, edges with six equivalent AlTh4Al2Fe6 cuboctahedra, faces with four equivalent FeTh4Al4Fe4 cuboctahedra, and faces with six equivalent AlTh4Al2Fe6 cuboctahedra. Both Al–Al bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗