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Title: Materials Data on Li4FeO3F by Materials Project

Abstract

Li4FeO3F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. The Li–F bond length is 2.04 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 2.10 Å. Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with sixteen LiO3F tetrahedra. All Fe–O bond lengths are 1.87 Å. The Fe–F bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O2-more » site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-780154
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; Li4FeO3F; F-Fe-Li-O
OSTI Identifier:
1306866
DOI:
10.17188/1306866

Citation Formats

The Materials Project. Materials Data on Li4FeO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306866.
The Materials Project. Materials Data on Li4FeO3F by Materials Project. United States. doi:10.17188/1306866.
The Materials Project. 2020. "Materials Data on Li4FeO3F by Materials Project". United States. doi:10.17188/1306866. https://www.osti.gov/servlets/purl/1306866. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1306866,
title = {Materials Data on Li4FeO3F by Materials Project},
author = {The Materials Project},
abstractNote = {Li4FeO3F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. The Li–F bond length is 2.04 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 2.10 Å. Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with sixteen LiO3F tetrahedra. All Fe–O bond lengths are 1.87 Å. The Fe–F bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom.},
doi = {10.17188/1306866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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