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DOE OSTI · 1753071

Materials Data on LiTaN2 by Materials Project

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Abstract

LiTaN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Li–N bond lengths are 2.24 Å. Ta5+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent LiN6 octahedra, edges with six equivalent LiN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. All Ta–N bond lengths are 2.14 Å. N3- is bonded to three equivalent Li1+ and three equivalent Ta5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–48°.

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36 MATERIALS SCIENCEcrystal structureLi-N-TaLiTaN2

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2020-05-02. Materials Data on LiTaN2 by Materials Project. https://doi.org/10.17188/1753071

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