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Title: Materials Data on Li3Fe5OF11 by Materials Project

Abstract

Li3Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.78–2.46 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.77–2.17 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.69 Å. There are a spread of Fe–F bond distances ranging from 1.93–2.20 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging frommore » 1.79–2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Fe–O bond length is 1.75 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.62 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.09 Å. O2- is bonded in a distorted water-like geometry to two Fe2+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-779353
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; Li3Fe5OF11; F-Fe-Li-O
OSTI Identifier:
1306323
DOI:
10.17188/1306323

Citation Formats

The Materials Project. Materials Data on Li3Fe5OF11 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1306323.
The Materials Project. Materials Data on Li3Fe5OF11 by Materials Project. United States. doi:10.17188/1306323.
The Materials Project. 2014. "Materials Data on Li3Fe5OF11 by Materials Project". United States. doi:10.17188/1306323. https://www.osti.gov/servlets/purl/1306323. Pub date:Sun Feb 23 00:00:00 EST 2014
@article{osti_1306323,
title = {Materials Data on Li3Fe5OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.78–2.46 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.77–2.17 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.69 Å. There are a spread of Fe–F bond distances ranging from 1.93–2.20 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.79–2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Fe–O bond length is 1.75 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.62 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.09 Å. O2- is bonded in a distorted water-like geometry to two Fe2+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom.},
doi = {10.17188/1306323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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