Materials Data on ErAlFe by Materials Project
Abstract
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 four Er, seven Fe, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.15–3.27 Å. There are a spread of Er–Fe bond distances ranging from 3.09–3.16 Å. There are two shorter (3.11 Å) and three longer (3.12 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted FeEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al2Fe4 cuboctahedra, corners with eight AlEr6Fe6 cuboctahedra, edges with six equivalent FeEr6Al4Fe2 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.71more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225622
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; ErAlFe; Al-Er-Fe
- OSTI Identifier:
- 1738396
- DOI:
- https://doi.org/10.17188/1738396
Citation Formats
The Materials Project. Materials Data on ErAlFe by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738396.
The Materials Project. Materials Data on ErAlFe by Materials Project. United States. doi:https://doi.org/10.17188/1738396
The Materials Project. 2020.
"Materials Data on ErAlFe by Materials Project". United States. doi:https://doi.org/10.17188/1738396. https://www.osti.gov/servlets/purl/1738396. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1738396,
title = {Materials Data on ErAlFe by Materials Project},
author = {The Materials Project},
abstractNote = {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 four Er, seven Fe, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.15–3.27 Å. There are a spread of Er–Fe bond distances ranging from 3.09–3.16 Å. There are two shorter (3.11 Å) and three longer (3.12 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted FeEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al2Fe4 cuboctahedra, corners with eight AlEr6Fe6 cuboctahedra, edges with six equivalent FeEr6Al4Fe2 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.71 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Fe6 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.77 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Fe atoms to form AlEr6Fe6 cuboctahedra that share corners with four equivalent FeEr6Al4Fe2 cuboctahedra, corners with fourteen AlEr6Fe6 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with four equivalent AlEr6Al4Fe2 cuboctahedra, and faces with fourteen FeEr6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Fe6 cuboctahedra, corners with ten FeEr6Al4Fe2 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with ten AlEr6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.62–2.75 Å. In the third Al site, Al is bonded to six Er, two equivalent Fe, and four equivalent Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six AlEr6Fe6 cuboctahedra, corners with twelve FeEr6Al4Fe2 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with eight equivalent AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra.},
doi = {10.17188/1738396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}