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DOE OSTI · 1672797

Materials Data on NaSbSe2 by Materials Project

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Abstract

NaSbSe2 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 SbSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Se bond lengths are 3.05 Å. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sb–Se bond lengths are 2.91 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Sb-SeNaSbSe2

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2020-05-09. Materials Data on NaSbSe2 by Materials Project. https://doi.org/10.17188/1672797

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