U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeF4 by Materials Project
Abstract
LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.96 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.63 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+more »
- Publication Date:
- Other Number(s):
- mp-778352
- 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; F-Fe-Li; LiFeF4; crystal structure
- OSTI Identifier:
- 1305538
- DOI:
- https://doi.org/10.17188/1305538
Citation Formats
Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305538.
Materials Data on LiFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1305538
2020.
"Materials Data on LiFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1305538. https://www.osti.gov/servlets/purl/1305538. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1305538,
title = {Materials Data on LiFeF4 by Materials Project},
abstractNote = {LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.96 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.63 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.},
doi = {10.17188/1305538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}