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DOE OSTI · 1207027

Materials Data on NaVSe2 by Materials Project

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Abstract

NaVSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–Se bond lengths are 2.98 Å. V3+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–Se bond lengths are 2.60 Å. Se2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of corner and edge-sharing SeNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Se-VNaVSe2

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2020-07-15. Materials Data on NaVSe2 by Materials Project. https://doi.org/10.17188/1207027

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