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DOE OSTI · 1734034

Materials Data on Ti5S8 by Materials Project

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Abstract

Ti5S8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ti5S8 sheets oriented in the (1, 0, 0) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.36–2.55 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids.

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36 MATERIALS SCIENCEcrystal structureS-TiTi5S8

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2020-05-03. Materials Data on Ti5S8 by Materials Project. https://doi.org/10.17188/1734034

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