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DOE OSTI · 1317575

Materials Data on NaSmSe2 by Materials Project

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Abstract

NaSmSe2 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 SmSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–Se bond lengths are 3.07 Å. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sm–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeNa3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Se-SmNaSmSe2

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2017-05-09. Materials Data on NaSmSe2 by Materials Project. https://doi.org/10.17188/1317575

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