Materials Data on Ce3(P3Pd10)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716943· OSTI ID:1716943

Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight 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: 1716943
• Report Number(s): mp-1214002
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-P-Pd
Ce3(P3Pd10)2
crystal structure