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DOE OSTI · 1727589

Materials Data on Ti3AgS6 by Materials Project

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Abstract

Ti3AgS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent AgS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.44 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra, edges with six TiS6 octahedra, and a faceface with one AgS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Ag–S bond lengths are 2.69 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.67+ and one Ag1+ atom.

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36 MATERIALS SCIENCEAg-S-Ticrystal structureTi3AgS6

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2020-05-02. Materials Data on Ti3AgS6 by Materials Project. https://doi.org/10.17188/1727589

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36 MATERIALS SCIENCE↗