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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3(Al3Ru)4 by Materials Project

Ce3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ce–Ru bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 2.99–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.70 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlRu by Materials Project

CeRuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ru and six Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.80–3.04 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.28 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.86–3.12 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Ru–Al bond distances ranging from 2.68–2.79 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Ru–Al bond distances ranging from 2.62–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce and four Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ce and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.81 Å. The Ce–Al bond length is 3.24 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are two shorter (2.77 Å) and two longer (3.28 Å) Ce–Ru bond lengths. There are a spread of Ce–Al bond distances ranging from 3.20–3.25 Å. In the third Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) Ce–Ru bond lengths. The Ce–Al bond length is 3.24 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.76–3.29 Å. There are two shorter (3.21 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. Both Ru–Al bond lengths are 2.62 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. Both Ru–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.63–3.37 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.26 Å. In the second Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are a spread of Ce–Ru bond distances ranging from 2.80–2.90 Å. The Ce–Al bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.84–3.25 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.27 Å. In the fourth Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.76 Å. The Ce–Al bond length is 3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗