U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeF4 by Materials Project
Abstract
LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.00 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.
- Publication Date:
- Other Number(s):
- mp-778513
- 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; crystal structure; F-Fe-Li; LiFeF4
- OSTI Identifier:
- 1305594
- DOI:
- https://doi.org/10.17188/1305594
Citation Formats
Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305594.
Materials Data on LiFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1305594
2020.
"Materials Data on LiFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1305594. https://www.osti.gov/servlets/purl/1305594. Pub date:Sun Aug 02 20:00:00 EDT 2020
@article{osti_1305594,
title = {Materials Data on LiFeF4 by Materials Project},
abstractNote = {LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.00 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.},
doi = {10.17188/1305594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}