Materials Data on ErAl7Fe5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744428· OSTI ID:1744428

ErFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Er–Fe bond distances ranging from 3.20–3.34 Å. There are a spread of Er–Al bond distances ranging from 2.89–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeEr2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.85 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Er, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Er, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, five Fe, and five Al atoms.

• 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: 1744428
• Report Number(s): mp-1225641
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Er-Fe
ErAl7Fe5
crystal structure