U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Fe4O3F5 by Materials Project
Abstract
LiFeO2LiFeF2LiOF(FeF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiOF cluster; one FeF ribbon oriented in the (1, 1, 1) direction; one LiFeF2 ribbon oriented in the (1, 1, 1) direction; and one LiFeO2 ribbon oriented in the (1, 1, 1) direction. In the LiOF cluster, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 1.40 Å. The Li–F bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one Li1+ atom. F1- is bonded in a single-bond geometry to one Li1+ atom. In the FeF ribbon, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.54 Å) and one longer (1.75 Å) Fe–F bond length. In the second Fe2+ site, Fe2+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.42 Å) and one longer (1.61 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850079
- 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; Li3Fe4O3F5; F-Fe-Li-O
- OSTI Identifier:
- 1308488
- DOI:
- https://doi.org/10.17188/1308488
Citation Formats
The Materials Project. Materials Data on Li3Fe4O3F5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1308488.
The Materials Project. Materials Data on Li3Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1308488
The Materials Project. 2017.
"Materials Data on Li3Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1308488. https://www.osti.gov/servlets/purl/1308488. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1308488,
title = {Materials Data on Li3Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeO2LiFeF2LiOF(FeF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiOF cluster; one FeF ribbon oriented in the (1, 1, 1) direction; one LiFeF2 ribbon oriented in the (1, 1, 1) direction; and one LiFeO2 ribbon oriented in the (1, 1, 1) direction. In the LiOF cluster, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 1.40 Å. The Li–F bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one Li1+ atom. F1- is bonded in a single-bond geometry to one Li1+ atom. In the FeF ribbon, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.54 Å) and one longer (1.75 Å) Fe–F bond length. In the second Fe2+ site, Fe2+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.42 Å) and one longer (1.61 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ atoms. In the LiFeF2 ribbon, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.61 Å) and one longer (1.67 Å) Li–F bond length. Fe2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe2+ atom. In the LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.67 Å) Li–O bond length. Fe2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.},
doi = {10.17188/1308488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}