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DOE OSTI · 1318296

Materials Data on Ca(FeO2)4 by Materials Project

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Abstract

Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.

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36 MATERIALS SCIENCECa(FeO2)4Ca-Fe-Ocrystal structure

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2020-08-03. Materials Data on Ca(FeO2)4 by Materials Project. https://doi.org/10.17188/1318296

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