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Title: Materials Data on Fe4O3F5 by Materials Project

Abstract

FeO2FeF2Fe5O3F7FeOF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one fef2 molecule; one iron dihydroxide molecule; one FeOF cluster; and one Fe5O3F7 ribbon oriented in the (1, 1, 0) direction. In the FeOF cluster, Fe+2.75+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Fe–O bond length is 1.51 Å. The Fe–F bond length is 1.68 Å. O2- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom. F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the Fe5O3F7 ribbon, there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.51 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.32 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Fe–F bond distances ranging from 1.71–2.20 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded in a distorted linear geometry to two F1- atoms. Both Fe–F bond lengths are 1.64 Å. In the fourthmore » Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.78 Å) Fe–F bond length. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.60 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom.« less

Publication Date:
Other Number(s):
mp-773741
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; Fe4O3F5; F-Fe-O
OSTI Identifier:
1302142
DOI:
10.17188/1302142

Citation Formats

The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302142.
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States. doi:10.17188/1302142.
The Materials Project. 2020. "Materials Data on Fe4O3F5 by Materials Project". United States. doi:10.17188/1302142. https://www.osti.gov/servlets/purl/1302142. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302142,
title = {Materials Data on Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeO2FeF2Fe5O3F7FeOF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one fef2 molecule; one iron dihydroxide molecule; one FeOF cluster; and one Fe5O3F7 ribbon oriented in the (1, 1, 0) direction. In the FeOF cluster, Fe+2.75+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Fe–O bond length is 1.51 Å. The Fe–F bond length is 1.68 Å. O2- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom. F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the Fe5O3F7 ribbon, there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.51 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.32 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Fe–F bond distances ranging from 1.71–2.20 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded in a distorted linear geometry to two F1- atoms. Both Fe–F bond lengths are 1.64 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.78 Å) Fe–F bond length. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.60 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom.},
doi = {10.17188/1302142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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