U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HoFe3 by Materials Project
Abstract
HoFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with twelve equivalent FeHo5Fe7 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Ho and seven Fe atoms to form FeHo5Fe7 cuboctahedra that share corners with seventeen FeHo6Fe6 cuboctahedra, edges with eight equivalent FeHo5Fe7 cuboctahedra, and facesmore »
- Publication Date:
- Other Number(s):
- mp-30634
- 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; Fe-Ho; HoFe3; crystal structure
- OSTI Identifier:
- 1205015
- DOI:
- https://doi.org/10.17188/1205015
Citation Formats
Materials Data on HoFe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205015.
Materials Data on HoFe3 by Materials Project. United States. doi:https://doi.org/10.17188/1205015
2020.
"Materials Data on HoFe3 by Materials Project". United States. doi:https://doi.org/10.17188/1205015. https://www.osti.gov/servlets/purl/1205015. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1205015,
title = {Materials Data on HoFe3 by Materials Project},
abstractNote = {HoFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with twelve equivalent FeHo5Fe7 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Ho and seven Fe atoms to form FeHo5Fe7 cuboctahedra that share corners with seventeen FeHo6Fe6 cuboctahedra, edges with eight equivalent FeHo5Fe7 cuboctahedra, and faces with fourteen FeHo6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Fe–Fe bond lengths.},
doi = {10.17188/1205015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}