Materials Data on YAlFe by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1653985· OSTI ID:1653985

AlFeY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Fe, and seven Al atoms. There are one shorter (3.27 Å) and two longer (3.29 Å) Y–Y bond lengths. There are a spread of Y–Fe bond distances ranging from 3.04–3.19 Å. There are a spread of Y–Al bond distances ranging from 3.13–3.17 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Fe, and five Al atoms. The Y–Y bond length is 3.09 Å. There are a spread of Y–Fe bond distances ranging from 3.07–3.20 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Al atoms to form FeY6Al6 cuboctahedra that share corners with four equivalent AlY6Al2Fe4 cuboctahedra, corners with fourteen FeY6Al6 cuboctahedra, edges with six FeY6Al6 cuboctahedra, faces with four equivalent FeY6Al2Fe4 cuboctahedra, and faces with fourteen AlY6Al2Fe4 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 to six Y, four Fe, and two equivalent Al atoms to form distorted FeY6Al2Fe4 cuboctahedra that share corners with eight FeY6Al6 cuboctahedra, corners with ten AlY6Al2Fe4 cuboctahedra, edges with two equivalent FeY6Al2Fe4 cuboctahedra, edges with four equivalent AlY6Al4Fe2 cuboctahedra, faces with eight AlY6Al2Fe4 cuboctahedra, and faces with ten FeY6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.87 Å. Both Fe–Al bond lengths are 2.62 Å. In the third Fe site, Fe is bonded to six Y, four equivalent Fe, and two equivalent Al atoms to form distorted FeY6Al2Fe4 cuboctahedra that share corners with six FeY6Al6 cuboctahedra, corners with twelve AlY6Al2Fe4 cuboctahedra, edges with six FeY6Al6 cuboctahedra, faces with eight equivalent FeY6Al2Fe4 cuboctahedra, and faces with ten AlY6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Y, four Fe, and two equivalent Al atoms to form distorted AlY6Al2Fe4 cuboctahedra that share corners with four equivalent AlY6Al4Fe2 cuboctahedra, corners with eight FeY6Al6 cuboctahedra, edges with six equivalent AlY6Al2Fe4 cuboctahedra, faces with eight AlY6Al2Fe4 cuboctahedra, and faces with twelve FeY6Al6 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Y, two equivalent Fe, and four Al atoms to form distorted AlY6Al4Fe2 cuboctahedra that share corners with eight AlY6Al2Fe4 cuboctahedra, corners with ten FeY6Al2Fe4 cuboctahedra, edges with two equivalent AlY6Al4Fe2 cuboctahedra, edges with four equivalent FeY6Al2Fe4 cuboctahedra, faces with eight FeY6Al6 cuboctahedra, and faces with ten AlY6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 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: 1653985
• Report Number(s): mp-1216021
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Y
YAlFe
crystal structure