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DOE OSTI · 1654243

Materials Data on Ti3O4 by Materials Project

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Abstract

Ti3O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ 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 0–4°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ti–O bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.67+ atoms. In the second O2- site, O2- is bonded to five Ti+2.67+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

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36 MATERIALS SCIENCEcrystal structureO-TiTi3O4

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2020-07-20. Materials Data on Ti3O4 by Materials Project. https://doi.org/10.17188/1654243

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