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DOE OSTI · 1694546

Materials Data on NaNb2O4 by Materials Project

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Abstract

NaNb2O4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NaNb2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing NaO6 octahedra. All Na–O bond lengths are 2.38 Å. Nb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of edge and corner-sharing ONa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

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36 MATERIALS SCIENCEcrystal structureNa-Nb-ONaNb2O4

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2020-05-02. Materials Data on NaNb2O4 by Materials Project. https://doi.org/10.17188/1694546

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