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Title: Materials Data on Fe4O7F by Materials Project

Abstract

Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to threemore » Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-1178327
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; Fe4O7F; F-Fe-O
OSTI Identifier:
1744273
DOI:
https://doi.org/10.17188/1744273

Citation Formats

The Materials Project. Materials Data on Fe4O7F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744273.
The Materials Project. Materials Data on Fe4O7F by Materials Project. United States. doi:https://doi.org/10.17188/1744273
The Materials Project. 2020. "Materials Data on Fe4O7F by Materials Project". United States. doi:https://doi.org/10.17188/1744273. https://www.osti.gov/servlets/purl/1744273. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744273,
title = {Materials Data on Fe4O7F by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1744273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}