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DOE OSTI · 1705275

Materials Data on Ti4O3 by Materials Project

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Abstract

Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureO-TiTi4O3

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2020-05-02. Materials Data on Ti4O3 by Materials Project. https://doi.org/10.17188/1705275

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