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DOE OSTI · 1289532

Materials Data on Li2Ti3BiO8 by Materials Project

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Abstract

Li2Ti3BiO8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.91 Å. Ti+3.67+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

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36 MATERIALS SCIENCEBi-Li-O-Ticrystal structureLi2Ti3BiO8

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2020-05-02. Materials Data on Li2Ti3BiO8 by Materials Project. https://doi.org/10.17188/1289532

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36 MATERIALS SCIENCE↗