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Title: Materials Data on Fe2OF3 by Materials Project

Abstract

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 2.01 Å. All Fe–F bond lengths are 2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. Both Fe–O bond lengths are 1.91 Å. There are two shorter (2.03 Å) and two longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.03 Å) andmore » two longer (2.10 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763013
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; Fe2OF3; F-Fe-O
OSTI Identifier:
1293112
DOI:
https://doi.org/10.17188/1293112

Citation Formats

The Materials Project. Materials Data on Fe2OF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293112.
The Materials Project. Materials Data on Fe2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1293112
The Materials Project. 2020. "Materials Data on Fe2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1293112. https://www.osti.gov/servlets/purl/1293112. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1293112,
title = {Materials Data on Fe2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 2.01 Å. All Fe–F bond lengths are 2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. Both Fe–O bond lengths are 1.91 Å. There are two shorter (2.03 Å) and two longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.03 Å) and two longer (2.10 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms.},
doi = {10.17188/1293112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}