Materials Data on Dy2Al5Fe12 by Materials Project

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

DOI:https://doi.org/10.17188/1709706· OSTI ID:1709706

Dy2Fe12Al5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.03–3.37 Å. There are one shorter (2.96 Å) and three longer (3.04 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to twelve Fe and seven Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and one longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Dy, six Fe, and four Al atoms to form distorted FeDy2Al4Fe6 cuboctahedra that share corners with four equivalent AlDy3AlFe8 cuboctahedra, corners with twelve equivalent FeDy2Al4Fe6 cuboctahedra, an edgeedge with one FeDy2Al4Fe6 cuboctahedra, an edgeedge with one AlDy3AlFe8 cuboctahedra, faces with five equivalent AlDy3AlFe8 cuboctahedra, and faces with seven equivalent FeDy2Al4Fe6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.61–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.55 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Dy, nine Fe, and four Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to three Dy, eight Fe, and one Al atom to form distorted AlDy3AlFe8 cuboctahedra that share corners with two equivalent AlDy3AlFe8 cuboctahedra, corners with eight equivalent FeDy2Al4Fe6 cuboctahedra, edges with two equivalent FeDy2Al4Fe6 cuboctahedra, edges with four equivalent AlDy3AlFe8 cuboctahedra, faces with four equivalent AlDy3AlFe8 cuboctahedra, and faces with ten equivalent FeDy2Al4Fe6 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: 1709706
• Report Number(s): mp-1225421
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Dy-Fe
Dy2Al5Fe12
crystal structure