Materials Data on ThFeCo4 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1749008· OSTI ID:1749008

ThFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Th–Fe bond lengths are 2.89 Å. There are three shorter (2.89 Å) and twelve longer (3.20 Å) Th–Co bond lengths. Fe is bonded to three equivalent Th and nine Co atoms to form distorted FeTh3Co9 cuboctahedra that share corners with twenty-one CoTh3Fe3Co6 cuboctahedra, edges with six equivalent FeTh3Co9 cuboctahedra, faces with two equivalent FeTh3Co9 cuboctahedra, and faces with twenty-one CoTh3Fe3Co6 cuboctahedra. There are six shorter (2.47 Å) and three longer (2.89 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th, three equivalent Fe, and six equivalent Co atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent FeTh3Co9 cuboctahedra, corners with twelve equivalent CoTh4Fe2Co6 cuboctahedra, edges with six equivalent CoTh3Fe3Co6 cuboctahedra, faces with three equivalent FeTh3Co9 cuboctahedra, and faces with twenty CoTh3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent FeTh3Co9 cuboctahedra, corners with twenty CoTh3Fe3Co6 cuboctahedra, edges with ten equivalent CoTh4Fe2Co6 cuboctahedra, faces with six equivalent FeTh3Co9 cuboctahedra, and faces with sixteen CoTh3Fe3Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 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: 1749008
• Report Number(s): mp-1217307
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-Th
ThFeCo4
crystal structure