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Title: Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.06 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5more » octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178274
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; Fe4OF7; F-Fe-O
OSTI Identifier:
1748027
DOI:
https://doi.org/10.17188/1748027

Citation Formats

The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748027.
The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States. doi:https://doi.org/10.17188/1748027
The Materials Project. 2020. "Materials Data on Fe4OF7 by Materials Project". United States. doi:https://doi.org/10.17188/1748027. https://www.osti.gov/servlets/purl/1748027. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1748027,
title = {Materials Data on Fe4OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.06 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.},
doi = {10.17188/1748027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}