U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeF4 by Materials Project
Abstract
LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.61 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three FeF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–F bond distances ranging from 1.86–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 1.89–1.99 Å. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777677
- 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:
- 1305239
- DOI:
- https://doi.org/10.17188/1305239
Citation Formats
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305239.
The Materials Project. Materials Data on LiFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1305239
The Materials Project. 2020.
"Materials Data on LiFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1305239. https://www.osti.gov/servlets/purl/1305239. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305239,
title = {Materials Data on LiFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.61 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three FeF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–F bond distances ranging from 1.86–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 1.89–1.99 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1305239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}