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Title: Materials Data on FeOF by Materials Project

Abstract

FeOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are a spread ofmore » Fe–F bond distances ranging from 2.02–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.00 Å) and two longer (2.03 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-763029
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; FeOF; F-Fe-O
OSTI Identifier:
1293128
DOI:
https://doi.org/10.17188/1293128

Citation Formats

The Materials Project. Materials Data on FeOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293128.
The Materials Project. Materials Data on FeOF by Materials Project. United States. doi:https://doi.org/10.17188/1293128
The Materials Project. 2020. "Materials Data on FeOF by Materials Project". United States. doi:https://doi.org/10.17188/1293128. https://www.osti.gov/servlets/purl/1293128. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293128,
title = {Materials Data on FeOF by Materials Project},
author = {The Materials Project},
abstractNote = {FeOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.00 Å) and two longer (2.03 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.},
doi = {10.17188/1293128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}