U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeF3 by Materials Project
Abstract
LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777672
- 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; LiFeF3; F-Fe-Li
- OSTI Identifier:
- 1305224
- DOI:
- https://doi.org/10.17188/1305224
Citation Formats
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1305224.
The Materials Project. Materials Data on LiFeF3 by Materials Project. United States. doi:https://doi.org/10.17188/1305224
The Materials Project. 2014.
"Materials Data on LiFeF3 by Materials Project". United States. doi:https://doi.org/10.17188/1305224. https://www.osti.gov/servlets/purl/1305224. Pub date:Sun May 11 00:00:00 EDT 2014
@article{osti_1305224,
title = {Materials Data on LiFeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1305224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 11 00:00:00 EDT 2014},
month = {Sun May 11 00:00:00 EDT 2014}
}