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DOE OSTI · 1685255

Materials Data on BaFeO4 by Materials Project

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Abstract

BaFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.41 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one Fe atom.

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36 MATERIALS SCIENCEBa-Fe-OBaFeO4crystal structure

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2019-01-12. Materials Data on BaFeO4 by Materials Project. https://doi.org/10.17188/1685255

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