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Title: Materials Data on Li2Fe3O3F5 by Materials Project

Abstract

Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent LiO2F4 octahedra, and edges with four FeO2F4 octahedra. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO3F3 octahedra, and edges with four equivalent LiO2F4 octahedra. Both Fe–O bond lengths are 1.97 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with six equivalent LiO2F4 octahedra and corners with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.85 Å) and two longer (1.93 Å) Fe–O bond length. Themore » Fe–F bond length is 1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiO2F4 octahedra. There is one shorter (1.95 Å) and two longer (2.04 Å) Fe–O bond length. There are one shorter (1.95 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-849525
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; Li2Fe3O3F5; F-Fe-Li-O
OSTI Identifier:
1308316
DOI:
https://doi.org/10.17188/1308316

Citation Formats

The Materials Project. Materials Data on Li2Fe3O3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308316.
The Materials Project. Materials Data on Li2Fe3O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1308316
The Materials Project. 2020. "Materials Data on Li2Fe3O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1308316. https://www.osti.gov/servlets/purl/1308316. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1308316,
title = {Materials Data on Li2Fe3O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent LiO2F4 octahedra, and edges with four FeO2F4 octahedra. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO3F3 octahedra, and edges with four equivalent LiO2F4 octahedra. Both Fe–O bond lengths are 1.97 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with six equivalent LiO2F4 octahedra and corners with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.85 Å) and two longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiO2F4 octahedra. There is one shorter (1.95 Å) and two longer (2.04 Å) Fe–O bond length. There are one shorter (1.95 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.},
doi = {10.17188/1308316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}