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DOE OSTI · 1701515

Materials Data on Fe(O2F)2 by Materials Project

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Abstract

FeO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four oxygen molecules and two Fe(OF)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(OF)2 ribbon, Fe is bonded in a tetrahedral geometry to two O and two F atoms. Both Fe–O bond lengths are 1.96 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Fe–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom.

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36 MATERIALS SCIENCEcrystal structureF-Fe-OFe(O2F)2

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2020-05-02. Materials Data on Fe(O2F)2 by Materials Project. https://doi.org/10.17188/1701515

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