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DOE OSTI · 1194365

Materials Data on NaFeO2 by Materials Project

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Abstract

NaFeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Fe–O bond lengths are 2.08 Å. O2- is bonded to three equivalent Na1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing ONa3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureFe-Na-ONaFeO2

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2017-07-18. Materials Data on NaFeO2 by Materials Project. https://doi.org/10.17188/1194365

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