Materials Data on Y3(AlFe2)2 by Materials Project

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

DOI:https://doi.org/10.17188/1722754· OSTI ID:1722754

Y3(Fe2Al)2 is Cubic Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to one Y, eight Fe, and four Al atoms. The Y–Y bond length is 3.21 Å. There are a spread of Y–Fe bond distances ranging from 2.99–3.20 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.12 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to seven Fe and five Al atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.22 Å. There are a spread of Y–Al bond distances ranging from 3.05–3.16 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Y, nine Fe, and three equivalent Al atoms. There are one shorter (3.17 Å) and two longer (3.25 Å) Y–Y bond lengths. There are a spread of Y–Fe bond distances ranging from 3.01–3.19 Å. There are a spread of Y–Al bond distances ranging from 3.05–3.09 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y, four Fe, and two equivalent Al atoms to form FeY6Al2Fe4 cuboctahedra that share corners with five AlY6Al2Fe4 cuboctahedra, corners with thirteen FeY6Al2Fe4 cuboctahedra, edges with two equivalent AlY6Al2Fe4 cuboctahedra, edges with four equivalent FeY6Al2Fe4 cuboctahedra, faces with six AlY6Al2Fe4 cuboctahedra, and faces with twelve FeY6Al3Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.65 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Y, three Fe, and three Al atoms to form FeY6Al3Fe3 cuboctahedra that share corners with six AlY6Al2Fe4 cuboctahedra, corners with twelve FeY6Al2Fe4 cuboctahedra, edges with six equivalent FeY6Al3Fe3 cuboctahedra, faces with nine FeY6Al2Fe4 cuboctahedra, and faces with nine AlY6Al2Fe4 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.62–2.72 Å. In the third Fe site, Fe is bonded to six equivalent Y, four Fe, and two equivalent Al atoms to form FeY6Al2Fe4 cuboctahedra that share corners with four equivalent AlY6Fe6 cuboctahedra, corners with fourteen FeY6Al2Fe4 cuboctahedra, edges with six equivalent FeY6Al2Fe4 cuboctahedra, faces with six equivalent AlY6Fe6 cuboctahedra, and faces with twelve FeY6Al2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. Both Fe–Al bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded to six Y, two equivalent Fe, and four Al atoms to form FeY6Al4Fe2 cuboctahedra that share corners with four equivalent AlY6Fe6 cuboctahedra, corners with fourteen FeY6Al2Fe4 cuboctahedra, edges with six FeY6Al2Fe4 cuboctahedra, faces with eight FeY6Al2Fe4 cuboctahedra, and faces with ten AlY6Al2Fe4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded to six Y, four Fe, and two equivalent Al atoms to form FeY6Al2Fe4 cuboctahedra that share corners with six AlY6Al2Fe4 cuboctahedra, corners with twelve FeY6Al2Fe4 cuboctahedra, edges with six FeY6Al2Fe4 cuboctahedra, faces with seven AlY6Al2Fe4 cuboctahedra, and faces with eleven FeY6Al2Fe4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Y, four Fe, and two equivalent Al atoms to form AlY6Al2Fe4 cuboctahedra that share corners with six AlY6Al2Fe4 cuboctahedra, corners with twelve FeY6Al2Fe4 cuboctahedra, edges with six AlY6Al2Fe4 cuboctahedra, faces with four equivalent AlY6Al2Fe4 cuboctahedra, and faces with fourteen FeY6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to six Y and six Fe atoms to form AlY6Fe6 cuboctahedra that share corners with eight AlY6Al2Fe4 cuboctahedra, corners with ten FeY6Al2Fe4 cuboctahedra, edges with six AlY6Al2Fe4 cuboctahedra, a faceface with one AlY6Al2Fe4 cuboctahedra, and faces with seventeen FeY6Al2Fe4 cuboctahedra. In the third Al site, Al is bonded to six Y, four Fe, and two equivalent Al atoms to form AlY6Al2Fe4 cuboctahedra that share corners with eight AlY6Fe6 cuboctahedra, corners with ten FeY6Al2Fe4 cuboctahedra, edges with two equivalent AlY6Al2Fe4 cuboctahedra, edges with four equivalent FeY6Al2Fe4 cuboctahedra, faces with six AlY6Al2Fe4 cuboctahedra, and faces with twelve FeY6Al3Fe3 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: 1722754
• Report Number(s): mp-1216185
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-Y
Y3(AlFe2)2
crystal structure