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Title: Materials Data on Fe3OF5 by Materials Project

Abstract

Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.12 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.37 Å. In the fourth Fe+2.33+ site, Fe+2.33+more » is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Fe–O bond length is 2.01 Å. There are three shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1178302
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; Fe3OF5; F-Fe-O
OSTI Identifier:
1747073
DOI:
https://doi.org/10.17188/1747073

Citation Formats

The Materials Project. Materials Data on Fe3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747073.
The Materials Project. Materials Data on Fe3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1747073
The Materials Project. 2020. "Materials Data on Fe3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1747073. https://www.osti.gov/servlets/purl/1747073. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747073,
title = {Materials Data on Fe3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.12 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.37 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Fe–O bond length is 2.01 Å. There are three shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.},
doi = {10.17188/1747073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}