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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(Al2Fe)4 by Materials Project

TbFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Tb–Fe bond lengths are 3.33 Å. There are four shorter (2.97 Å) and eight longer (3.17 Å) Tb–Al bond lengths. Fe is bonded to two equivalent Tb, two equivalent Fe, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.53 Å) and four longer (2.63 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 Tb, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlFe2 by Materials Project

TbFe2Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.11 Å. There are three shorter (3.12 Å) and six longer (3.15 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Al atoms. There are six shorter (3.06 Å) and six longer (3.24 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.39 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with twelve equivalent AlTb5Al4Fe3 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb5Al4Fe3 cuboctahedra. All Fe–Al bond lengths are 2.67 Å. In the fifth Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with six equivalent AlTb5Al4Fe3 cuboctahedra, corners with eleven FeTb6Fe6 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, a faceface with one AlTb5Al4Fe3 cuboctahedra, and faces with thirteen FeTb6Fe6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Al is bonded to five Tb, three Fe, and four equivalent Al atoms to form distorted AlTb5Al4Fe3 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with nine equivalent AlTb5Al4Fe3 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, faces with four FeTb6Al6 cuboctahedra, and faces with ten equivalent AlTb5Al4Fe3 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl7Fe5 by Materials Project

TbFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.20–3.35 Å. There are a spread of Tb–Al bond distances ranging from 2.89–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Tb, 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 Tb, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.71 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Al5Fe)2 by Materials Project

TbFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Tb–Fe bond lengths are 3.41 Å. There are a spread of Tb–Al bond distances ranging from 3.10–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.52–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.83 Å. In the second Al site, Al is bonded to one Tb, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlTbAl9Fe2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.97 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.74 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Fe, and eight Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Fe, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(Al2Fe)2 by Materials Project

Tb3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Fe and eight Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.18–3.26 Å. There are a spread of Tb–Al bond distances ranging from 3.14–3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Fe and seven Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.09–3.24 Å. There are a spread of Tb–Al bond distances ranging from 3.11–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Al atoms. There are a spread of Tb–Fe bond distances ranging from 3.21–3.23 Å. There are a spread of Tb–Al bond distances ranging from 3.15–3.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, faces with four equivalent FeTb6Al4Fe2 cuboctahedra, and faces with fourteen AlTb6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Tb and six Al atoms to form FeTb6Al6 cuboctahedra that share corners with eight FeTb6Al4Fe2 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with six FeTb6Al4Fe2 cuboctahedra, a faceface with one FeTb6Al4Fe2 cuboctahedra, and faces with seventeen AlTb6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.70–2.76 Å. In the third Fe site, Fe is bonded to six Tb, two equivalent Fe, and four Al atoms to form FeTb6Al4Fe2 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with ten AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form distorted AlTb6Al4Fe2 cuboctahedra that share corners with five FeTb6Al4Fe2 cuboctahedra, corners with thirteen AlTb6Al4Fe2 cuboctahedra, edges with two equivalent FeTb6Al4Fe2 cuboctahedra, edges with four equivalent AlTb6Al4Fe2 cuboctahedra, faces with six FeTb6Al4Fe2 cuboctahedra, and faces with twelve AlTb6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.81 Å. In the second Al site, Al is bonded to six Tb, three Fe, and three Al atoms to form distorted AlTb6Al3Fe3 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six equivalent AlTb6Al3Fe3 cuboctahedra, faces with nine FeTb6Al4Fe2 cuboctahedra, and faces with nine AlTb6Al4Fe2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al3Fe3 cuboctahedra, edges with six equivalent AlTb6Al4Fe2 cuboctahedra, faces with six equivalent FeTb6Al6 cuboctahedra, and faces with twelve AlTb6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded to six Tb, four Fe, and two equivalent Al atoms to form AlTb6Al2Fe4 cuboctahedra that share corners with four equivalent FeTb6Al6 cuboctahedra, corners with fourteen AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with eight AlTb6Al4Fe2 cuboctahedra, and faces with ten FeTb6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Tb, two equivalent Fe, and four Al atoms to form AlTb6Al4Fe2 cuboctahedra that share corners with six FeTb6Al4Fe2 cuboctahedra, corners with twelve AlTb6Al4Fe2 cuboctahedra, edges with six AlTb6Al2Fe4 cuboctahedra, faces with seven FeTb6Al4Fe2 cuboctahedra, and faces with eleven AlTb6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2AlFe3 by Materials Project

Tb2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Al atoms. There are six shorter (3.05 Å) and three longer (3.08 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.07 Å. Fe is bonded to six equivalent Tb, four equivalent Fe, and two equivalent Al atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with four equivalent AlTb6Fe6 cuboctahedra, corners with fourteen equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent FeTb6Al2Fe4 cuboctahedra, faces with six equivalent AlTb6Fe6 cuboctahedra, and faces with twelve equivalent FeTb6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å. Both Fe–Al bond lengths are 2.60 Å. Al is bonded to six equivalent Tb and six equivalent Fe atoms to form AlTb6Fe6 cuboctahedra that share corners with six equivalent AlTb6Fe6 cuboctahedra, corners with twelve equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent AlTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(AlFe)6 by Materials Project

TbFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Tb–Fe bond lengths. There are a spread of Tb–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb and six Fe atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗