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Title: Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.10 Å) and five longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. The Fe–O bond length is 1.94 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. O2- is bonded in a distorted trigonal planar geometrymore » to three Fe+2.25+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.« less

Publication Date:
Other Number(s):
mp-764668
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; Fe4OF7; F-Fe-O
OSTI Identifier:
1295163
DOI:
10.17188/1295163

Citation Formats

The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295163.
The Materials Project. Materials Data on Fe4OF7 by Materials Project. United States. doi:10.17188/1295163.
The Materials Project. 2020. "Materials Data on Fe4OF7 by Materials Project". United States. doi:10.17188/1295163. https://www.osti.gov/servlets/purl/1295163. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1295163,
title = {Materials Data on Fe4OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4OF7 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.10 Å) and five longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. The Fe–O bond length is 1.94 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.},
doi = {10.17188/1295163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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