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Title: Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–F bond distances ranging from 1.98–2.17 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 corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are five inequivalent F1- sites. In the first F1-more » site, F1- is bonded in a 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763358
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; Fe4OF7; F-Fe-O
OSTI Identifier:
1293441
DOI:
10.17188/1293441

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe4OF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293441.
Persson, Kristin, & Project, Materials. Materials Data on Fe4OF7 by Materials Project. United States. doi:10.17188/1293441.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe4OF7 by Materials Project". United States. doi:10.17188/1293441. https://www.osti.gov/servlets/purl/1293441. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1293441,
title = {Materials Data on Fe4OF7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–F bond distances ranging from 1.98–2.17 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 corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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.},
doi = {10.17188/1293441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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