U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFe2F7 by Materials Project
Abstract
LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.84–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+more »
- Publication Date:
- Other Number(s):
- mp-1176753
- 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; LiFe2F7; crystal structure
- OSTI Identifier:
- 1744078
- DOI:
- https://doi.org/10.17188/1744078
Citation Formats
Materials Data on LiFe2F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744078.
Materials Data on LiFe2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1744078
2020.
"Materials Data on LiFe2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1744078. https://www.osti.gov/servlets/purl/1744078. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1744078,
title = {Materials Data on LiFe2F7 by Materials Project},
abstractNote = {LiFe2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.90–1.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.84–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.},
doi = {10.17188/1744078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}