U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2FeF4 by Materials Project
Abstract
Li2FeF4 crystallizes in the monoclinic P2_1/c 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 two equivalent LiF4 tetrahedra, corners with four equivalent FeF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planarmore »
- Publication Date:
- Other Number(s):
- mp-777781
- 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; Li2FeF4; crystal structure
- OSTI Identifier:
- 1305299
- DOI:
- https://doi.org/10.17188/1305299
Citation Formats
Materials Data on Li2FeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305299.
Materials Data on Li2FeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1305299
2020.
"Materials Data on Li2FeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1305299. https://www.osti.gov/servlets/purl/1305299. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1305299,
title = {Materials Data on Li2FeF4 by Materials Project},
abstractNote = {Li2FeF4 crystallizes in the monoclinic P2_1/c 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 two equivalent LiF4 tetrahedra, corners with four equivalent FeF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. Fe2+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with eight LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.},
doi = {10.17188/1305299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}