Materials Data on CeCo3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275952· OSTI ID:1275952

CeCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.82 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.86–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co7 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co7 cuboctahedra. All Co–Co bond lengths are 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.82 Å. In the third Co site, Co is bonded to five Ce and seven Co atoms to form CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight equivalent CoCe5Co7 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths.

• 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: 1275952
• Report Number(s): mp-570872
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Co
CeCo3
crystal structure