DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc 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 46–58°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 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 49–55°. There are a spread of Fe–F bond distances ranging from 2.04–2.14 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 38–54°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.15 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 45–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 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 3-coordinate geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a 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-779881
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:
1306580
DOI:
https://doi.org/10.17188/1306580

Citation Formats

The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1306580.
The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States. doi:https://doi.org/10.17188/1306580
The Materials Project. 2017. "Materials Data on Fe4OF7 by Materials Project". United States. doi:https://doi.org/10.17188/1306580. https://www.osti.gov/servlets/purl/1306580. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1306580,
title = {Materials Data on Fe4OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc 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 46–58°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 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 49–55°. There are a spread of Fe–F bond distances ranging from 2.04–2.14 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 38–54°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.15 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 45–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 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 3-coordinate geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a 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 = {10.17188/1306580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}