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DOE OSTI · 1307915

Materials Data on Ti3O5 by Materials Project

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Abstract

Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureO-TiTi3O5

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2020-07-14. Materials Data on Ti3O5 by Materials Project. https://doi.org/10.17188/1307915

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