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DOE OSTI · 1282566

Materials Data on Na3(TiS2)10 by Materials Project

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Abstract

Na3(TiS2)10 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na3(TiS2)10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–2.97 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.47 Å. In the fourth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the fifth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the sixth Ti+3.70+ site, Ti+3.70+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 square pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the sixth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eighth S2- site, S2- is bonded to two equivalent Na1+ and three Ti+3.70+ atoms to form a mixture of distorted edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Ti+3.70+ atoms to form a mixture of edge and corner-sharing SNa2Ti3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.70+ atoms.

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36 MATERIALS SCIENCEcrystal structureNa-S-TiNa3(TiS2)10

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2020-05-01. Materials Data on Na3(TiS2)10 by Materials Project. https://doi.org/10.17188/1282566

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36 MATERIALS SCIENCE↗