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. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of corner and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. 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 distorted bent 120 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal pyramidal geometry to two equivalent Li1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777804
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiFeF4; F-Fe-Li
- OSTI Identifier:
- 1305305
- DOI:
- https://doi.org/10.17188/1305305
Citation Formats
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305305.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1305305
The Materials Project. 2020.
"Materials Data on LiFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1305305. https://www.osti.gov/servlets/purl/1305305. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305305,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of corner and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing FeF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–F bond distances ranging from 1.87–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. 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 distorted bent 120 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal pyramidal geometry to two equivalent Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.},
doi = {10.17188/1305305},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}