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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(Al2Fe)4 by Materials Project

PrFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Pr–Fe bond lengths are 3.35 Å. There are four shorter (3.02 Å) and eight longer (3.20 Å) Pr–Al bond lengths. Fe is bonded to two equivalent Pr, two equivalent Fe, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.54 Å) and four longer (2.66 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 Pr, four equivalent Fe, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.79 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Fe, and five Al atoms. The Al–Al bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Al3Fe11 by Materials Project

Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 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 a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AlFe16 by Materials Project

Pr2Fe16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.06–3.31 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. The Pr–Al bond length is 3.13 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–Al bond length is 2.71 Å. In the second Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with fourteen FePr3AlFe8 cuboctahedra, edges with six FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. There are four shorter (2.46 Å) and one longer (2.61 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.63 Å. In the third Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with fifteen FePr2AlFe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Al bond length is 2.65 Å. In the fourth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with fifteen FePr2AlFe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. The Fe–Fe bond length is 2.64 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Fe–Al bond length is 2.43 Å. Al is bonded in a 1-coordinate geometry to one Pr and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al2Fe15 by Materials Project

Pr2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.37 Å. The Pr–Al bond length is 3.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form distorted FePr2Al2Fe8 cuboctahedra that share corners with twenty-two FePr2Al2Fe8 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with eighteen FePr2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FePr2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. Both Fe–Al bond lengths are 2.77 Å. In the third Fe site, Fe is bonded to three equivalent Pr, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FePr3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4AlFe33 by Materials Project

Pr4Fe33Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.36 Å. The Pr–Al bond length is 3.15 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.34 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Al bond length is 2.73 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3Fe9 cuboctahedra, and faces with twenty-one FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. The Fe–Al bond length is 2.74 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. The Fe–Al bond length is 2.73 Å. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the seventh Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–Al bond length is 2.65 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with fourteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the ninth Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with sixteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are four shorter (2.47 Å) and one longer (2.63 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.64 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the eleventh Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-one FePr3AlFe8 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with seventeen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty FePr3Fe9 cuboctahedra, edges with nine FePr3AlFe8 cuboctahedra, and faces with seventeen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the fourteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fifteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the sixteenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with twenty-one FePr3Fe9 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.66 Å. In the seventeenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.67 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.66 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.43 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Fe–Al bond length is 2.45 Å. Al is bonded in a 1-coordinate geometry to one Pr and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(AlFe)6 by Materials Project

Pr(FeAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.26 Å) and eight longer (3.32 Å) Pr–Fe bond lengths. There are a spread of Pr–Al bond distances ranging from 2.93–3.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr, four Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Al6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.53–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Pr, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Pr, six Fe, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Pr, six Fe, and two equivalent Al atoms. Both Al–Al bond lengths are 2.96 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, six Fe, and four Al atoms.

36 MATERIALS SCIENCE↗