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DOE OSTI · 1317581

Materials Data on NaNdS2 by Materials Project

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Abstract

NaNdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 2.98 Å. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nd–S bond lengths are 2.86 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNa3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Nd-SNaNdS2

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2020-07-16. Materials Data on NaNdS2 by Materials Project. https://doi.org/10.17188/1317581

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