Materials Data on Tb2Co7 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1724855· OSTI ID:1724855

Tb2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Tb–Co bond distances ranging from 2.86–3.09 Å. In the fourth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.23 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Tb and eight Co atoms to form CoTb4Co8 cuboctahedra that share corners with sixteen CoTb4Co8 cuboctahedra, edges with ten CoTb4Co8 cuboctahedra, and faces with ten CoTb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the second Co site, Co is bonded to six equivalent Tb and six equivalent Co atoms to form CoTb6Co6 cuboctahedra that share corners with twelve equivalent CoTb5Co7 cuboctahedra, edges with six equivalent CoTb6Co6 cuboctahedra, and faces with eighteen equivalent CoTb5Co7 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb 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 Tb and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six Co atoms. There are three shorter (2.42 Å) and two longer (2.45 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four equivalent Tb and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTb4Co8 cuboctahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to five Tb and seven Co atoms to form distorted CoTb5Co7 cuboctahedra that share corners with seventeen CoTb4Co8 cuboctahedra, edges with eight CoTb4Co8 cuboctahedra, and faces with fourteen CoTb6Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the eighth Co site, Co is bonded to four Tb and eight Co atoms to form CoTb4Co8 cuboctahedra that share corners with sixteen CoTb5Co7 cuboctahedra, edges with ten CoTb4Co8 cuboctahedra, and faces with ten CoTb4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 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: 1724855
• Report Number(s): mp-1205432
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Tb
Tb2Co7
crystal structure