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Title: Materials Data on Fe6O7F6 by Materials Project

Abstract

Fe6O7F6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first 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 0–26°. There are a spread of Fe–O bond distances ranging from 1.79–2.07 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Fe–F bond length. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There is one shorter (1.91 Å) and one longer (2.02 Å) Fe–F bond length. There are four inequivalentmore » O sites. In the first O site, O is bonded in a linear geometry to two equivalent Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Fe atoms. In the second F site, F is bonded in a water-like geometry to two Fe atoms. In the third F site, F is bonded in a water-like geometry to two Fe atoms.« less

Publication Date:
Other Number(s):
mp-779899
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; Fe6O7F6; F-Fe-O
OSTI Identifier:
1306594
DOI:
https://doi.org/10.17188/1306594

Citation Formats

The Materials Project. Materials Data on Fe6O7F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306594.
The Materials Project. Materials Data on Fe6O7F6 by Materials Project. United States. doi:https://doi.org/10.17188/1306594
The Materials Project. 2020. "Materials Data on Fe6O7F6 by Materials Project". United States. doi:https://doi.org/10.17188/1306594. https://www.osti.gov/servlets/purl/1306594. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306594,
title = {Materials Data on Fe6O7F6 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe6O7F6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first 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 0–26°. There are a spread of Fe–O bond distances ranging from 1.79–2.07 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Fe–F bond length. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There is one shorter (1.91 Å) and one longer (2.02 Å) Fe–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Fe atoms. In the second F site, F is bonded in a water-like geometry to two Fe atoms. In the third F site, F is bonded in a water-like geometry to two Fe atoms.},
doi = {10.17188/1306594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}