Materials Data on TiS2 by Materials Project

Abstract

TiS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ti–S bond distances ranging from 1.97–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ti–S bond lengths are 1.93 Å. In the third Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.