Materials Data on Ti2S3 by Materials Project

Abstract

Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ 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 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ 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 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.