Materials Data on CeGa8Pd3 by Materials Project

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

DOI:https://doi.org/10.17188/1709235· OSTI ID:1709235

CePd3Ga8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Pd and fourteen Ga atoms. There are four shorter (3.19 Å) and two longer (3.47 Å) Ce–Pd bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.14–3.63 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ce and six Ga atoms. There are three shorter (2.59 Å) and three longer (2.68 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.71 Å. In the third Pd site, Pd is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.81 Å) and six longer (2.87 Å) Pd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Pd, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are two shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. Both Ga–Pd bond lengths are 2.71 Å. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.76 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Pd, and one Ga atom. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Ce, three Pd, and four Ga 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: 1709235
• Report Number(s): mp-1203026
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ga-Pd
CeGa8Pd3
crystal structure