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Title: Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.98 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.92 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are one shorter (2.10 Å) and one longer (2.21 Å) Fe–F bond lengths. Inmore » the fourth 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 is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.14 Å. In the sixth 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 46–53°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.04 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 trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted 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. There are three 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. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-780103
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:
1306819
DOI:
10.17188/1306819

Citation Formats

The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306819.
The Materials Project. Materials Data on Fe4O5F3 by Materials Project. United States. doi:10.17188/1306819.
The Materials Project. 2020. "Materials Data on Fe4O5F3 by Materials Project". United States. doi:10.17188/1306819. https://www.osti.gov/servlets/purl/1306819. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306819,
title = {Materials Data on Fe4O5F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.98 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.92 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are one shorter (2.10 Å) and one longer (2.21 Å) Fe–F bond lengths. In the fourth 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 is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.14 Å. In the sixth 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 46–53°. There are two shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.04 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 trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted 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. There are three 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. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1306819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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