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DOE OSTI · 1318549

Materials Data on TiO2 by Materials Project

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Abstract

TiO2 is trigonal omega-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two TiO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms.

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36 MATERIALS SCIENCEcrystal structureO-TiTiO2

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2020-07-14. Materials Data on TiO2 by Materials Project. https://doi.org/10.17188/1318549

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