Materials Data on Ce5Co19 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1266498· OSTI ID:1266498

Ce5Co19 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three 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 (2.81 Å) and twelve longer (3.16 Å) Ce–Co bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.82–3.25 Å. In the third 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 2.83–3.19 Å. There are six 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 2.57 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 2.42–2.81 Å. In the third 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 2.45–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.44 Å) and three longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Ce and seven Co atoms to form distorted CoCe5Co7 cuboctahedra that share corners with seventeen CoCe6Co6 cuboctahedra, edges with eight CoCe4Co8 cuboctahedra, and faces with fourteen CoCe6Co6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe5Co7 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe5Co7 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 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: 1266498
• Report Number(s): mp-542327
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Co
Ce5Co19
crystal structure