Materials Data on ThFe5 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201257· OSTI ID:1201257

The Materials Project

ThFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.24 Å) Th–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Th and six equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe6 cuboctahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1201257
• Report Number(s): mp-2689
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ThFe5
Fe-Th