Materials Data on DyAlFe by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733778· OSTI ID:1733778

DyFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.29 Å) Dy–Dy bond lengths. There are a spread of Dy–Fe bond distances ranging from 3.01–3.18 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.17 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, seven Fe, and five Al atoms. The Dy–Dy bond length is 3.06 Å. There are a spread of Dy–Fe bond distances ranging from 3.07–3.19 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy and six Al atoms to form FeDy6Al6 cuboctahedra that share corners with four equivalent AlDy6Al2Fe4 cuboctahedra, corners with six FeDy6Al6 cuboctahedra, edges with six FeDy6Al6 cuboctahedra, and faces with fourteen AlDy6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.62–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Dy, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.90 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Dy, four equivalent Fe, and two equivalent Al atoms to form distorted FeDy6Al2Fe4 cuboctahedra that share corners with six FeDy6Al6 cuboctahedra, corners with twelve AlDy6Al2Fe4 cuboctahedra, edges with six FeDy6Al6 cuboctahedra, and faces with ten AlDy6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Dy, four Fe, and two equivalent Al atoms to form distorted AlDy6Al2Fe4 cuboctahedra that share corners with four FeDy6Al6 cuboctahedra, corners with four equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al2Fe4 cuboctahedra, faces with six FeDy6Al6 cuboctahedra, and faces with eight AlDy6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form distorted AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al2Fe4 cuboctahedra, corners with eight AlDy6Al2Fe4 cuboctahedra, edges with two equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al6 cuboctahedra, and faces with ten AlDy6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.72 Å) Al–Al 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: 1733778
• Report Number(s): mp-1225347
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Dy-Fe
DyAlFe
crystal structure