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DOE OSTI · 1654921

Materials Data on Ti2Se3 by Materials Project

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Abstract

Ti2Se3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.59 Å) and three longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent Se2- atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–Se bond lengths are 2.58 Å. Se2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-TiTi2Se3

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2020-05-02. Materials Data on Ti2Se3 by Materials Project. https://doi.org/10.17188/1654921

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