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DOE OSTI · 1746071

Materials Data on TiSe by Materials Project

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Abstract

TiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–Se bond lengths are 2.64 Å. In the second Ti2+ site, Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–Se bond lengths are 2.60 Å. In the third Ti2+ site, Ti2+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.59 Å) and three longer (2.66 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing SeTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to six Ti2+ atoms to form a mixture of distorted edge and corner-sharing SeTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.

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36 MATERIALS SCIENCEcrystal structureSe-TiTiSe

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2020-04-26. Materials Data on TiSe by Materials Project. https://doi.org/10.17188/1746071

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