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DOE OSTI · 1317579

Materials Data on NaPrSe2 by Materials Project

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Abstract

NaPrSe2 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 PrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–Se bond lengths are 3.10 Å. Pr3+ is bonded to six equivalent Se2- atoms to form PrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–Se bond lengths are 3.00 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SeNa3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureNa-Pr-SeNaPrSe2

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2020-07-16. Materials Data on NaPrSe2 by Materials Project. https://doi.org/10.17188/1317579

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