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DOE OSTI · 1207632

Materials Data on LiNbO2 by Materials Project

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Abstract

LiNbO2 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 O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Li–O bond lengths are 2.14 Å. Nb3+ is bonded to six equivalent O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.16 Å. O2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.

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36 MATERIALS SCIENCEcrystal structureLi-Nb-OLiNbO2

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2020-07-14. Materials Data on LiNbO2 by Materials Project. https://doi.org/10.17188/1207632

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