Materials Data on CeY(AlPd)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743082· OSTI ID:1743082

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1743082
• Report Number(s): mp-1226694
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ce-Pd-Y
CeY(AlPd)2
crystal structure