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Title: Materials Data on Fe5(O4F)2 by Materials Project

Abstract

Fe5(O4F)2 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 six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. The Fe–F bond length is 2.21 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.16 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6more » octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.12 Å. In the fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Fe–F bond lengths. 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 FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. There are eight 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. 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. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth 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 trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178299
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; Fe5(O4F)2; F-Fe-O
OSTI Identifier:
1711261
DOI:
https://doi.org/10.17188/1711261

Citation Formats

The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711261.
The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711261
The Materials Project. 2020. "Materials Data on Fe5(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711261. https://www.osti.gov/servlets/purl/1711261. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1711261,
title = {Materials Data on Fe5(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5(O4F)2 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 six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. The Fe–F bond length is 2.21 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.16 Å. In the fourth 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 FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.12 Å. In the fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Fe–F bond lengths. 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 FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. There are eight 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. 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. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth 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 trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.},
doi = {10.17188/1711261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}