U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3FeF5 by Materials Project
Abstract
Li3FeF5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–F bond distances ranging from 1.91–2.33 Å. 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 1.97–2.23 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–1.99 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.25 Å. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776683
- 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; Li3FeF5; F-Fe-Li
- OSTI Identifier:
- 1304374
- DOI:
- https://doi.org/10.17188/1304374
Citation Formats
The Materials Project. Materials Data on Li3FeF5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1304374.
The Materials Project. Materials Data on Li3FeF5 by Materials Project. United States. doi:https://doi.org/10.17188/1304374
The Materials Project. 2017.
"Materials Data on Li3FeF5 by Materials Project". United States. doi:https://doi.org/10.17188/1304374. https://www.osti.gov/servlets/purl/1304374. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1304374,
title = {Materials Data on Li3FeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeF5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–F bond distances ranging from 1.91–2.33 Å. 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 1.97–2.23 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–1.99 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom.},
doi = {10.17188/1304374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}