U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErFe3 by Materials Project
Abstract
ErFe3 crystallizes in the trigonal R-3m 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 twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.21 Å) Er–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Er and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeEr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent FeEr5Fe7 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr5Fe7 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-569783
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Er-Fe; ErFe3; crystal structure
- OSTI Identifier:
- 1275253
- DOI:
- https://doi.org/10.17188/1275253
Citation Formats
Materials Data on ErFe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275253.
Materials Data on ErFe3 by Materials Project. United States. doi:https://doi.org/10.17188/1275253
2020.
"Materials Data on ErFe3 by Materials Project". United States. doi:https://doi.org/10.17188/1275253. https://www.osti.gov/servlets/purl/1275253. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1275253,
title = {Materials Data on ErFe3 by Materials Project},
abstractNote = {ErFe3 crystallizes in the trigonal R-3m 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 twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.21 Å) Er–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Er and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeEr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent FeEr5Fe7 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr5Fe7 cuboctahedra.},
doi = {10.17188/1275253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}