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Title: Materials Data on LiFe2OF3 by Materials Project

Abstract

LiFe2OF3 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with six FeO2F4 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. The Li–O bond length is 1.86 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four equivalent FeO2F4 octahedra, and edges with two equivalentmore » LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.04 Å. All Fe–F bond lengths are 2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve FeO2F4 octahedra and corners with six equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1176740
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiFe2OF3; F-Fe-Li-O
OSTI Identifier:
1685236
DOI:
https://doi.org/10.17188/1685236

Citation Formats

The Materials Project. Materials Data on LiFe2OF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685236.
The Materials Project. Materials Data on LiFe2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1685236
The Materials Project. 2020. "Materials Data on LiFe2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1685236. https://www.osti.gov/servlets/purl/1685236. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685236,
title = {Materials Data on LiFe2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2OF3 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with six FeO2F4 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. The Li–O bond length is 1.86 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four equivalent FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.04 Å. All Fe–F bond lengths are 2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve FeO2F4 octahedra and corners with six equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.},
doi = {10.17188/1685236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}