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DOE OSTI · 1758612

Materials Data on NaFeO3 by Materials Project

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Abstract

NaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Na–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Na and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEcrystal structureFe-Na-ONaFeO3

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2020-09-03. Materials Data on NaFeO3 by Materials Project. https://doi.org/10.17188/1758612

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