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DOE OSTI · 1696324

Materials Data on YScN2 by Materials Project

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Abstract

YScN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent N3- atoms to form YN6 octahedra that share corners with six equivalent ScN6 octahedra, edges with six equivalent YN6 octahedra, and edges with six equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Y–N bond lengths are 2.41 Å. Sc3+ is bonded to six equivalent N3- atoms to form ScN6 octahedra that share corners with six equivalent YN6 octahedra, edges with six equivalent YN6 octahedra, and edges with six equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sc–N bond lengths are 2.32 Å. N3- is bonded to three equivalent Y3+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing NY3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureN-Sc-YYScN2

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2020-05-03. Materials Data on YScN2 by Materials Project. https://doi.org/10.17188/1696324

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