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

Title: Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Fe–O bond lengths are 1.97 Å. Both Fe–F bond lengths are 2.07 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.17 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 FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. Both Fe–F bond lengths are 2.10 Å. In the fourth Fe site, Fe is bonded to three O and three Fmore » atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.12 Å) Fe–F bond lengths. 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 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. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-780121
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; Fe4O5F3; F-Fe-O
OSTI Identifier:
1306836
DOI:
10.17188/1306836

Citation Formats

The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306836.
The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States. doi:10.17188/1306836.
The Materials Project. 2020. "Materials Data on Fe4O5F3 by Materials Project". United States. doi:10.17188/1306836. https://www.osti.gov/servlets/purl/1306836. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306836,
title = {Materials Data on Fe4O5F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Fe–O bond lengths are 1.97 Å. Both Fe–F bond lengths are 2.07 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.17 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 FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. Both Fe–F bond lengths are 2.10 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.12 Å) Fe–F bond lengths. 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 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. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1306836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: