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Title: Materials Data on Fe3(O2F)2 by Materials Project

Abstract

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of distorted edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.50 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 47–51°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08more » Å. In the fourth 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 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.07 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 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. 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 3-coordinate geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-782638
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; Fe3(O2F)2; F-Fe-O
OSTI Identifier:
1307639
DOI:
https://doi.org/10.17188/1307639

Citation Formats

The Materials Project. Materials Data on Fe3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307639.
The Materials Project. Materials Data on Fe3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307639
The Materials Project. 2020. "Materials Data on Fe3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307639. https://www.osti.gov/servlets/purl/1307639. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1307639,
title = {Materials Data on Fe3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of distorted edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.50 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 47–51°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the fourth 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 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.07 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 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. 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 3-coordinate geometry to three Fe atoms.},
doi = {10.17188/1307639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}