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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu(Al2Fe)4 by Materials Project

LuFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Lu–Fe bond lengths are 3.31 Å. There are four shorter (2.94 Å) and eight longer (3.14 Å) Lu–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.51 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Fe)2 by Materials Project

Lu(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Lu–Fe bond lengths are 3.40 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, 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 12-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Lu, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlLuAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Al3Fe by Materials Project

Lu2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, three equivalent Fe, and nine equivalent Al atoms. All Lu–Lu bond lengths are 3.28 Å. All Lu–Fe bond lengths are 3.16 Å. There are three shorter (3.09 Å) and six longer (3.16 Å) Lu–Al bond lengths. Fe is bonded to six equivalent Lu and six equivalent Al atoms to form FeLu6Al6 cuboctahedra that share corners with six equivalent FeLu6Al6 cuboctahedra, corners with twelve equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent FeLu6Al6 cuboctahedra, and faces with eighteen equivalent AlLu6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.66 Å. Al is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al6 cuboctahedra, corners with fourteen equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent AlLu6Al4Fe2 cuboctahedra, faces with six equivalent FeLu6Al6 cuboctahedra, and faces with twelve equivalent AlLu6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlFe by Materials Project

Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Fe, and five Al atoms. There are a spread of Lu–Lu bond distances ranging from 3.12–3.23 Å. There are a spread of Lu–Fe bond distances ranging from 3.04–3.13 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Lu–Al bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Fe, and seven Al atoms. There are a spread of Lu–Fe bond distances ranging from 2.97–3.21 Å. There are a spread of Lu–Al bond distances ranging from 2.99–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu, two equivalent Fe, and four Al atoms to form FeLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Fe6 cuboctahedra, edges with six equivalent FeLu6Al4Fe2 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with twelve AlLu6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded to six Lu, four Fe, and two equivalent Al atoms to form FeLu6Al2Fe4 cuboctahedra that share corners with eight FeLu6Al4Fe2 cuboctahedra, corners with ten AlLu6Al4Fe2 cuboctahedra, edges with two equivalent FeLu6Al2Fe4 cuboctahedra, edges with four equivalent AlLu6Al4Fe2 cuboctahedra, faces with eight AlLu6Fe6 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.70 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Lu and six Fe atoms to form AlLu6Fe6 cuboctahedra that share corners with four equivalent FeLu6Al4Fe2 cuboctahedra, corners with fourteen AlLu6Fe6 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with four equivalent AlLu6Al4Fe2 cuboctahedra, and faces with fourteen FeLu6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with eight AlLu6Fe6 cuboctahedra, corners with ten FeLu6Al4Fe2 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, edges with four equivalent FeLu6Al2Fe4 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with ten AlLu6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.60–2.70 Å. In the third Al site, Al is bonded to six Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with six AlLu6Fe6 cuboctahedra, corners with twelve FeLu6Al4Fe2 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with eight equivalent AlLu6Al4Fe2 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAl7Fe5 by Materials Project

LuFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Lu–Fe bond distances ranging from 3.17–3.32 Å. There are a spread of Lu–Al bond distances ranging from 2.85–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeLu2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.67 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, 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 Lu, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.78 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗