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DOE OSTI · 1730648

Materials Data on Ti5S8 by Materials Project

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Abstract

Ti5S8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Ti5S8 sheet oriented in the (0, 0, 1) 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 corner and edge-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.57 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. In the third 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 2.41–2.49 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.35–2.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of corner and edge-sharing STi5 square pyramids. In the fifth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted corner and edge-sharing STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms.

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36 MATERIALS SCIENCEcrystal structureS-TiTi5S8

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2020-05-04. Materials Data on Ti5S8 by Materials Project. https://doi.org/10.17188/1730648

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36 MATERIALS SCIENCE↗