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Title: Materials Data on Li2Fe3F8 by Materials Project

Abstract

Li2Fe3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 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 octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.01–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharingmore » FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-776754
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; Li2Fe3F8; F-Fe-Li
OSTI Identifier:
1304424
DOI:
10.17188/1304424

Citation Formats

The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304424.
The Materials Project. Materials Data on Li2Fe3F8 by Materials Project. United States. doi:10.17188/1304424.
The Materials Project. 2020. "Materials Data on Li2Fe3F8 by Materials Project". United States. doi:10.17188/1304424. https://www.osti.gov/servlets/purl/1304424. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1304424,
title = {Materials Data on Li2Fe3F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.42 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 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 octahedra tilt angles range from 45–58°. There are a spread of Fe–F bond distances ranging from 2.01–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms.},
doi = {10.17188/1304424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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