Materials Data on ErAlFe by Materials Project

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

DOI:https://doi.org/10.17188/1685395· OSTI ID:1685395

ErFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.27 Å) Er–Er bond lengths. There are three shorter (3.01 Å) and two longer (3.18 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 3.12–3.17 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. The Er–Er bond length is 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.05–3.18 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Fe4 cuboctahedra, corners with fourteen FeEr6Al6 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with four equivalent FeEr6Al2Fe4 cuboctahedra, and faces with fourteen AlEr6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.72 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al2Fe4 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with ten FeEr6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.86 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Er, four equivalent Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with six FeEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Fe4 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with eight equivalent FeEr6Al2Fe4 cuboctahedra, and faces with ten AlEr6Al2Fe4 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 Er, four Fe, and two equivalent Al atoms to form distorted AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Al4Fe2 cuboctahedra, corners with eight FeEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with twelve FeEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Al2Fe4 cuboctahedra, corners with ten FeEr6Al2Fe4 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.71 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: 1685395
• Report Number(s): mp-1225649
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Er-Fe
ErAlFe
crystal structure