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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(Al2Fe)4 by Materials Project

CeFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Ce–Fe bond lengths are 3.34 Å. There are four shorter (3.00 Å) and eight longer (3.17 Å) Ce–Al bond lengths. Fe is bonded to two equivalent Ce, two equivalent Fe, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing FeCe2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.54 Å) and four longer (2.65 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 Ce, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Al4Fe)2 by Materials Project

CeFe2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.33–2.57 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.09 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.82 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Fe and four Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.00 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded in a 1-coordinate geometry to three Fe and four Al atoms. Both Al–Al bond lengths are 3.02 Å. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two Fe, and eight Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. Both Al–Al bond lengths are 2.90 Å. In the ninth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlFe3 by Materials Project

Ce2Fe3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (2.94 Å) and three longer (3.27 Å) Ce–Ce bond lengths. There are six shorter (3.02 Å) and three longer (3.08 Å) Ce–Fe bond lengths. All Ce–Al bond lengths are 3.10 Å. Fe is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Al atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent AlCe6Fe6 cuboctahedra, corners with fourteen equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent FeCe6Al2Fe4 cuboctahedra, faces with six equivalent AlCe6Fe6 cuboctahedra, and faces with twelve equivalent FeCe6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Ce and six equivalent Fe atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent AlCe6Fe6 cuboctahedra, corners with twelve equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent AlCe6Fe6 cuboctahedra, and faces with eighteen equivalent FeCe6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Al3Fe11 by Materials Project

Ce6Fe11Al3 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, four Fe, and two equivalent Al atoms. The Ce–Ce bond length is 3.15 Å. There are a spread of Ce–Fe bond distances ranging from 2.77–3.19 Å. Both Ce–Al bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, one Fe, and five Al atoms. The Ce–Fe bond length is 2.93 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.24 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (2.98 Å) and four longer (3.16 Å) Ce–Fe bond lengths. There are one shorter (3.15 Å) and four longer (3.25 Å) Ce–Al bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Ce–Fe bond distances ranging from 2.94–3.27 Å. The Ce–Al bond length is 3.16 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ce, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Ce, nine Fe, and one Al atom to form a mixture of distorted corner and face-sharing FeCe2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of corner and face-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Al bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded to five Ce and seven Fe atoms to form a mixture of distorted corner and face-sharing FeCe5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Ce, six Fe, and one Al atom. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al3Fe by Materials Project

Ce2FeAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Ce–Fe bond lengths are 3.24 Å. There are three shorter (3.20 Å) and six longer (3.23 Å) Ce–Al bond lengths. Fe is bonded to six equivalent Ce and six equivalent Al atoms to form FeCe6Al6 cuboctahedra that share corners with six equivalent FeCe6Al6 cuboctahedra, corners with twelve equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent FeCe6Al6 cuboctahedra, and faces with eighteen equivalent AlCe6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.74 Å. Al is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Al atoms to form AlCe6Al4Fe2 cuboctahedra that share corners with four equivalent FeCe6Al6 cuboctahedra, corners with fourteen equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent AlCe6Al4Fe2 cuboctahedra, faces with six equivalent FeCe6Al6 cuboctahedra, and faces with twelve equivalent AlCe6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Al5Fe)2 by Materials Project

Al10Fe2Ce crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Ce–Fe bond lengths are 3.41 Å. There are a spread of Ce–Al bond distances ranging from 3.12–3.62 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.52–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, two equivalent Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.02 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.75 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Fe, and eight Al atoms. There are one shorter (2.70 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Al atoms.

36 MATERIALS SCIENCE↗