Materials Data on Th2Co7 by Materials Project

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

DOI:https://doi.org/10.17188/1680149· OSTI ID:1680149

Th2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.27 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Th and six equivalent Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve equivalent CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen equivalent CoTh5Co7 cuboctahedra. All Co–Co bond lengths are 2.60 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.87 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are three shorter (2.45 Å) and three longer (2.49 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.49 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. In the sixth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. In the seventh Co site, Co is bonded to five Th and seven Co atoms to form distorted CoTh5Co7 cuboctahedra that share corners with seventeen CoTh6Co6 cuboctahedra, edges with eight CoTh4Co8 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.49 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: 1680149
• Report Number(s): mp-1188546
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Th
Th2Co7
crystal structure