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DOE OSTI · 1695483

Materials Data on TiO2 by Materials Project

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Abstract

TiO2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (1.99 Å) and six longer (2.26 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti4+ atoms.

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36 MATERIALS SCIENCEcrystal structureO-TiTiO2

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2020-05-03. Materials Data on TiO2 by Materials Project. https://doi.org/10.17188/1695483

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