skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiFeOF2 by Materials Project

Abstract

LiFeOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.80 Å. There are a spread of Li–F bond distances ranging from 2.01–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.80–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Fe3+, two O2-, and five F1- atoms. The Li–Fe bond length is 2.28 Å. There are one shorter (2.33 Å) and one longer (2.68 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.79 Å. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four F1- atoms. There aremore » a spread of Fe–F bond distances ranging from 1.72–1.99 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.45 Å. There is one shorter (1.60 Å) and one longer (2.01 Å) Fe–F bond length. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.70 Å) and one longer (2.33 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Li1+, two O2-, and two F1- atoms. There is one shorter (1.69 Å) and one longer (1.76 Å) Fe–O bond length. There are one shorter (2.00 Å) and one longer (2.11 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-780143
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiFeOF2; F-Fe-Li-O
OSTI Identifier:
1306856
DOI:
10.17188/1306856

Citation Formats

The Materials Project. Materials Data on LiFeOF2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1306856.
The Materials Project. Materials Data on LiFeOF2 by Materials Project. United States. doi:10.17188/1306856.
The Materials Project. 2017. "Materials Data on LiFeOF2 by Materials Project". United States. doi:10.17188/1306856. https://www.osti.gov/servlets/purl/1306856. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1306856,
title = {Materials Data on LiFeOF2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.80 Å. There are a spread of Li–F bond distances ranging from 2.01–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.80–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Fe3+, two O2-, and five F1- atoms. The Li–Fe bond length is 2.28 Å. There are one shorter (2.33 Å) and one longer (2.68 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.79 Å. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.72–1.99 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.45 Å. There is one shorter (1.60 Å) and one longer (2.01 Å) Fe–F bond length. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.70 Å) and one longer (2.33 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Li1+, two O2-, and two F1- atoms. There is one shorter (1.69 Å) and one longer (1.76 Å) Fe–O bond length. There are one shorter (2.00 Å) and one longer (2.11 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom.},
doi = {10.17188/1306856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

Dataset:

Save / Share: