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Title: Materials Data on Fe3O5F by Materials Project

Abstract

Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.84–1.90 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 FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. The Fe–F bond length is 2.13 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent Omore » 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 trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-1178308
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; Fe3O5F; F-Fe-O
OSTI Identifier:
1684501
DOI:
https://doi.org/10.17188/1684501

Citation Formats

The Materials Project. Materials Data on Fe3O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684501.
The Materials Project. Materials Data on Fe3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1684501
The Materials Project. 2020. "Materials Data on Fe3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1684501. https://www.osti.gov/servlets/purl/1684501. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684501,
title = {Materials Data on Fe3O5F by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.84–1.90 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 FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. The Fe–F bond length is 2.13 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five 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 trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.},
doi = {10.17188/1684501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}