Materials Data on Ti2S3 by Materials Project

Ti2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 octahedral tilt angles are 3°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the third 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 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. There are three 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 rectangular see-saw-like geometry to four Ti3+ atoms.