Materials Data on Th2(FeCo)5 by Materials Project

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

DOI:https://doi.org/10.17188/1677349· OSTI ID:1677349

Th2(FeCo)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to twelve Fe and six Co atoms. There are a spread of Th–Fe bond distances ranging from 3.20–3.23 Å. There are four shorter (2.84 Å) and two longer (2.93 Å) Th–Co bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to eight Fe and ten Co atoms. All Th–Fe bond lengths are 3.18 Å. There are a spread of Th–Co bond distances ranging from 2.88–3.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted FeTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with ten FeTh4Fe4Co4 cuboctahedra, and faces with ten FeTh4Fe4Co4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.51 Å. In the third Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are three shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Th, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Th and six Fe atoms. In the third Co site, Co is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted CoTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe3Co5 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe3Co5 cuboctahedra.

• 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: 1677349
• Report Number(s): mp-1217540
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-Th
Th2(FeCo)5
crystal structure