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DOE OSTI · 1290227

Materials Data on LiTi8O13 by Materials Project

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Abstract

LiTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.76 Å. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and three Ti+3.12+ atoms.

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36 MATERIALS SCIENCEcrystal structureLi-O-TiLiTi8O13

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2020-04-29. Materials Data on LiTi8O13 by Materials Project. https://doi.org/10.17188/1290227

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