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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(AlPd)2 by Materials Project

CePd2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Al atoms. There are four shorter (3.28 Å) and four longer (3.38 Å) Ce–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.37 Å) Ce–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.51 Å) and four longer (2.56 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with twelve equivalent AlCe4Pd4 tetrahedra, edges with two equivalent AlCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve equivalent PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(AlPd)2 by Materials Project

CeY(PdAl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.02 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.03 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.03 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.01 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.03 Å. There are two shorter (3.23 Å) and four longer (3.31 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are three shorter (3.00 Å) and two longer (3.02 Å) Y–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.82 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two Ce, one Y, and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.66–2.69 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two Y, and six Al atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗