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Title: Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Fe–O bond lengths are 1.99 Å. There are one shorter (2.12 Å) and one longer (2.23 Å) Fe–F bond lengths. 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 FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. The Fe–F bond length is 2.37 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and two longer (1.96more » Å) Fe–O bond length. There are two shorter (2.04 Å) and one longer (2.10 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763353
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; Fe4O5F3; F-Fe-O
OSTI Identifier:
1293436
DOI:
https://doi.org/10.17188/1293436

Citation Formats

The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293436.
The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States. doi:https://doi.org/10.17188/1293436
The Materials Project. 2020. "Materials Data on Fe4O5F3 by Materials Project". United States. doi:https://doi.org/10.17188/1293436. https://www.osti.gov/servlets/purl/1293436. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1293436,
title = {Materials Data on Fe4O5F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Fe–O bond lengths are 1.99 Å. There are one shorter (2.12 Å) and one longer (2.23 Å) Fe–F bond lengths. 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 FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. The Fe–F bond length is 2.37 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.04 Å) and one longer (2.10 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1293436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}