U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YFe12 by Materials Project
Abstract
YFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Fe atoms. There are twelve shorter (3.03 Å) and eight longer (3.22 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.90 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeY2Fe10 cuboctahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å.
- Publication Date:
- Other Number(s):
- mp-1104222
- 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-Y; YFe12; crystal structure
- OSTI Identifier:
- 1688081
- DOI:
- https://doi.org/10.17188/1688081
Citation Formats
Materials Data on YFe12 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1688081.
Materials Data on YFe12 by Materials Project. United States. doi:https://doi.org/10.17188/1688081
2018.
"Materials Data on YFe12 by Materials Project". United States. doi:https://doi.org/10.17188/1688081. https://www.osti.gov/servlets/purl/1688081. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1688081,
title = {Materials Data on YFe12 by Materials Project},
abstractNote = {YFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Fe atoms. There are twelve shorter (3.03 Å) and eight longer (3.22 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.90 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeY2Fe10 cuboctahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å.},
doi = {10.17188/1688081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}