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Title: Materials Data on Fe5O3F7 by Materials Project

Abstract

Fe5O3F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are one shorter (1.95 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Fe–O bond length is 1.96 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. There are twomore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1178321
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; Fe5O3F7; F-Fe-O
OSTI Identifier:
1748640
DOI:
https://doi.org/10.17188/1748640

Citation Formats

The Materials Project. Materials Data on Fe5O3F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748640.
The Materials Project. Materials Data on Fe5O3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1748640
The Materials Project. 2020. "Materials Data on Fe5O3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1748640. https://www.osti.gov/servlets/purl/1748640. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748640,
title = {Materials Data on Fe5O3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5O3F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are one shorter (1.95 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Fe–O bond length is 1.96 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.},
doi = {10.17188/1748640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}