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DOE OSTI · 1317574

Materials Data on NaYSe2 by Materials Project

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Abstract

NaYSe2 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 YSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–Se bond lengths are 3.06 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Y–Se bond lengths are 2.89 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeNa3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Se-YNaYSe2

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2020-05-09. Materials Data on NaYSe2 by Materials Project. https://doi.org/10.17188/1317574

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