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Title: Materials Data on FeOF by Materials Project

Abstract

FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is one shorter (1.95 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.31 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The Fe–O bond length is 1.80 Å. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.81 Å) and two longer (1.88 Å) Fe–O bondmore » length. There are two shorter (2.16 Å) and one longer (2.20 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is one shorter (1.84 Å) and two longer (1.98 Å) Fe–O bond length. There are two shorter (2.05 Å) and one longer (2.35 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1178224
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; FeOF; F-Fe-O
OSTI Identifier:
1677724
DOI:
https://doi.org/10.17188/1677724

Citation Formats

The Materials Project. Materials Data on FeOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677724.
The Materials Project. Materials Data on FeOF by Materials Project. United States. doi:https://doi.org/10.17188/1677724
The Materials Project. 2020. "Materials Data on FeOF by Materials Project". United States. doi:https://doi.org/10.17188/1677724. https://www.osti.gov/servlets/purl/1677724. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677724,
title = {Materials Data on FeOF by Materials Project},
author = {The Materials Project},
abstractNote = {FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is one shorter (1.95 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.31 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. The Fe–O bond length is 1.80 Å. There are a spread of Fe–F bond distances ranging from 1.92–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.81 Å) and two longer (1.88 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.20 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is one shorter (1.84 Å) and two longer (1.98 Å) Fe–O bond length. There are two shorter (2.05 Å) and one longer (2.35 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.},
doi = {10.17188/1677724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}