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Title: Materials Data on Fe3(OF2)2 by Materials Project

Abstract

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ 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 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.

Publication Date:
Other Number(s):
mp-780146
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; Fe3(OF2)2; F-Fe-O
OSTI Identifier:
1306859
DOI:
https://doi.org/10.17188/1306859

Citation Formats

The Materials Project. Materials Data on Fe3(OF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306859.
The Materials Project. Materials Data on Fe3(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306859
The Materials Project. 2020. "Materials Data on Fe3(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306859. https://www.osti.gov/servlets/purl/1306859. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306859,
title = {Materials Data on Fe3(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ 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 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.},
doi = {10.17188/1306859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}