Materials Data on Th2Co7 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283687· OSTI ID:1283687

Th2Co7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight 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 2.87–3.30 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 2.87–3.30 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.31 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.31 Å. In the fifth Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 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 2.87–3.30 Å. In the seventh Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.32 Å. In the eighth 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 2.87–3.30 Å. There are sixteen inequivalent Co sites. In the first 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 second Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. In the third 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 CoTh5Co7 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.63 Å. In the fourth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTh4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.50 Å. In the fifth Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. In the sixth 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 seventh Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are three shorter (2.50 Å) and three longer (2.87 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. All Co–Co bond lengths are 2.87 Å. In the ninth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of corner, edge, and face-sharing CoTh4Co8 cuboctahedra. There are three shorter (2.48 Å) and two longer (2.49 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to six Th and six Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen CoTh5Co7 cuboctahedra. In the eleventh 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 CoTh5Co7 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.62 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. All Co–Co bond lengths are 2.87 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. In the fifteenth Co site, Co is bonded to six Th and six Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen CoTh5Co7 cuboctahedra. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms.

• 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: 1283687
• Report Number(s): mp-680606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Th
Th2Co7
crystal structure