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DOE OSTI · 1318148

Materials Data on Ti2ZnS4 by Materials Project

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Abstract

Ti2ZnS4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Zn–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Zn2+ atom.

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36 MATERIALS SCIENCEcrystal structureS-Ti-ZnTi2ZnS4

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2020-07-18. Materials Data on Ti2ZnS4 by Materials Project. https://doi.org/10.17188/1318148

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