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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr5Al2Ru3 by Materials Project

Pr5Ru3Al2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four equivalent Ru and four equivalent Al atoms. There are two shorter (2.82 Å) and two longer (3.36 Å) Pr–Ru bond lengths. There are two shorter (3.28 Å) and two longer (3.40 Å) Pr–Al bond lengths. In the second Pr site, Pr is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing PrAlRu3 tetrahedra. All Pr–Ru bond lengths are 2.97 Å. The Pr–Al bond length is 3.25 Å. Ru is bonded in a 8-coordinate geometry to six Pr and two equivalent Al atoms. Both Ru–Al bond lengths are 2.64 Å. Al is bonded in a 3-coordinate geometry to seven Pr and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al3Ru)4 by Materials Project

Pr3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Pr–Ru bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.97–3.24 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.61 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Ru atoms to form distorted corner-sharing AlPr3Ru2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Al5Ru)2 by Materials Project

Pr(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Pr–Ru bond lengths are 3.49 Å. There are a spread of Pr–Al bond distances ranging from 3.19–3.67 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two equivalent Ru atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to one Pr and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Pr and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Pr and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗