Materials Data on Ce3(Si3Pd10)2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281430· OSTI ID:1281430

Ce3Pd20Si6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight Pd atoms. All Ce–Pd bond lengths are 2.69 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to 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: 1281430
• Report Number(s): mp-662609
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Pd-Si
Ce3(Si3Pd10)2
crystal structure