U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Fe3F8 by Materials Project
Abstract
Li2Fe3F8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.95–2.02 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776657
- 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; Li2Fe3F8; F-Fe-Li
- OSTI Identifier:
- 1304355
- DOI:
- https://doi.org/10.17188/1304355
Citation Formats
The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304355.
The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States. doi:https://doi.org/10.17188/1304355
The Materials Project. 2020.
"Materials Data on Li2Fe3F8 by Materials Project". United States. doi:https://doi.org/10.17188/1304355. https://www.osti.gov/servlets/purl/1304355. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1304355,
title = {Materials Data on Li2Fe3F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe3F8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.95–2.02 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra.},
doi = {10.17188/1304355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}