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Title: Materials Data on Fe4O3F5 by Materials Project

Abstract

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.27 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are one shorter (2.03 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging frommore » 2.04–2.10 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are two shorter (2.11 Å) and one longer (2.41 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 Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763002
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; Fe4O3F5; F-Fe-O
OSTI Identifier:
1293102
DOI:
https://doi.org/10.17188/1293102

Citation Formats

The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1293102.
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1293102
The Materials Project. 2017. "Materials Data on Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1293102. https://www.osti.gov/servlets/purl/1293102. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293102,
title = {Materials Data on Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.27 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are one shorter (2.03 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are two shorter (2.11 Å) and one longer (2.41 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 Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.},
doi = {10.17188/1293102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}