Materials Data on Tm2Co7 by Materials Project

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

DOI:https://doi.org/10.17188/1723873· OSTI ID:1723873

Tm2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.85–3.23 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Tm–Co bond distances ranging from 2.84–3.06 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.85–3.23 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.85–3.23 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Tm and six equivalent Co atoms to form CoTm6Co6 cuboctahedra that share corners with twelve equivalent CoTm5Co7 cuboctahedra, edges with six equivalent CoTm6Co6 cuboctahedra, and faces with eighteen equivalent CoTm5Co7 cuboctahedra. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tm and six Co atoms. There are three shorter (2.43 Å) and three longer (2.44 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tm and six Co atoms. There are three shorter (2.41 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Tm and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTm4Co8 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Tm and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTm4Co8 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the sixth Co site, Co is bonded to five Tm and seven Co atoms to form distorted CoTm5Co7 cuboctahedra that share corners with seventeen CoTm6Co6 cuboctahedra, edges with eight CoTm4Co8 cuboctahedra, and faces with fourteen CoTm6Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four Tm and eight Co atoms to form CoTm4Co8 cuboctahedra that share corners with sixteen CoTm5Co7 cuboctahedra, edges with ten CoTm4Co8 cuboctahedra, and faces with ten CoTm4Co8 cuboctahedra. Both Co–Tm bond lengths are 3.09 Å. All Co–Co bond lengths are 2.46 Å.

• 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: 1723873
• Report Number(s): mp-1189465
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Tm
Tm2Co7
crystal structure