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DOE OSTI · 1198389

Materials Data on NaInSe2 by Materials Project

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Abstract

NaInSe2 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 InSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Se bond lengths are 3.05 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All In–Se bond lengths are 2.81 Å. Se2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureIn-Na-SeNaInSe2

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2020-07-16. Materials Data on NaInSe2 by Materials Project. https://doi.org/10.17188/1198389

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