Materials Data on Lu2Co7 by Materials Project

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

DOI:https://doi.org/10.17188/1690826· OSTI ID:1690826

Lu2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Lu–Co bond distances ranging from 2.80–3.03 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. In the fifth Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.23 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu4Co8 cuboctahedra, edges with ten CoLu4Co8 cuboctahedra, and faces with ten CoLu5Co7 cuboctahedra. There are two shorter (2.44 Å) and six longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Lu and six equivalent Co atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent CoLu5Co7 cuboctahedra, edges with six equivalent CoLu6Co6 cuboctahedra, and faces with eighteen equivalent CoLu5Co7 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six Co atoms. There are three shorter (2.43 Å) and three longer (2.44 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu5Co7 cuboctahedra, edges with ten CoLu5Co7 cuboctahedra, and faces with ten CoLu4Co8 cuboctahedra. Both Co–Lu bond lengths are 3.08 Å. There are two shorter (2.44 Å) and six longer (2.45 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six Co atoms. There are three shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four equivalent Lu and eight Co atoms to form a mixture of face, edge, and corner-sharing CoLu4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the seventh Co site, Co is bonded to five Lu and seven Co atoms to form distorted CoLu5Co7 cuboctahedra that share corners with seventeen CoLu4Co8 cuboctahedra, edges with eight CoLu4Co8 cuboctahedra, and faces with fourteen CoLu6Co6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four Lu and eight Co atoms to form CoLu4Co8 cuboctahedra that share corners with sixteen CoLu5Co7 cuboctahedra, edges with ten CoLu4Co8 cuboctahedra, and faces with ten CoLu4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 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: 1690826
• Report Number(s): mp-1189949
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Lu
Lu2Co7
crystal structure