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DOE OSTI · 1697343

Materials Data on Pr2AlFe16 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCEAl-Fe-Prcrystal structurePr2AlFe16

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2020-06-05. Materials Data on Pr2AlFe16 by Materials Project. https://doi.org/10.17188/1697343

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36 MATERIALS SCIENCE↗