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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(Al2Fe)4 by Materials Project

LaFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All La–Fe bond lengths are 3.37 Å. There are four shorter (3.04 Å) and eight longer (3.22 Å) La–Al bond lengths. Fe is bonded to two equivalent La, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FeLa2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.55 Å) and four longer (2.68 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 La, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.83 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one La, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al5Fe9 by Materials Project

La6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.21 Å. There are a spread of La–Al bond distances ranging from 3.35–3.41 Å. In the second La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.13 Å) and four longer (3.27 Å) La–Fe bond lengths. There are four shorter (3.30 Å) and one longer (3.44 Å) La–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form FeLa2Al2Fe8 cuboctahedra that share corners with four FeLa2Al2Fe8 cuboctahedra, edges with four equivalent FeLa3Al3Fe6 cuboctahedra, and faces with fifteen FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. Both Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded to three La, six Fe, and three equivalent Al atoms to form distorted FeLa3Al3Fe6 cuboctahedra that share corners with seven equivalent FeLa3Al3Fe6 cuboctahedra, edges with four equivalent FeLa2Al2Fe8 cuboctahedra, and faces with fourteen FeLa2Al2Fe8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.53 Å) and two longer (2.61 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al3Fe11 by Materials Project

La6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.20 Å. There are a spread of La–Al bond distances ranging from 3.33–3.38 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.37 Å. Both La–Al bond lengths are 3.41 Å. In the third La site, La is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.08–3.30 Å. The La–Al bond length is 3.46 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Fe bond lengths. There are four shorter (3.28 Å) and one longer (3.44 Å) La–Al bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. There are one shorter (2.53 Å) and two longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with seven FeLa3Fe9 cuboctahedra, edges with four equivalent FeLa2AlFe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the third Fe site, Fe is bonded to two La, nine Fe, and one Al atom to form FeLa2AlFe9 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra, edges with two equivalent FeLa3Fe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form FeAl2Fe10 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra and faces with fourteen FeLa3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6AlFe13 by Materials Project

La6Fe13Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.38 Å. Both La–Al bond lengths are 3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.10–3.28 Å. The La–Al bond length is 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted corner and face-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of corner and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Al is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗