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DOE OSTI · 1295074

Materials Data on LiTiO2 by Materials Project

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Abstract

LiTiO2 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 TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

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36 MATERIALS SCIENCEcrystal structureLi-O-TiLiTiO2

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2020-05-02. Materials Data on LiTiO2 by Materials Project. https://doi.org/10.17188/1295074

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