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Title: Materials Data on Fe2OF2 by Materials Project

Abstract

Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–73°. There are one shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.12–2.32 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.00 Å) and one longer (2.18 Å) Fe–O bond lengths. There are a spread of Fe–Fmore » bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second F1- site, F1- is bonded to four Fe2+ atoms to form distorted edge-sharing FFe4 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-1178466
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; Fe2OF2; F-Fe-O
OSTI Identifier:
1652615
DOI:
https://doi.org/10.17188/1652615

Citation Formats

The Materials Project. Materials Data on Fe2OF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652615.
The Materials Project. Materials Data on Fe2OF2 by Materials Project. United States. doi:https://doi.org/10.17188/1652615
The Materials Project. 2020. "Materials Data on Fe2OF2 by Materials Project". United States. doi:https://doi.org/10.17188/1652615. https://www.osti.gov/servlets/purl/1652615. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652615,
title = {Materials Data on Fe2OF2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–73°. There are one shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.12–2.32 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.00 Å) and one longer (2.18 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second F1- site, F1- is bonded to four Fe2+ atoms to form distorted edge-sharing FFe4 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.},
doi = {10.17188/1652615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}