Materials Data on Ti(TlS2)2 by Materials Project

Abstract

Ti(TlS2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.48 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.69 Å. In the second Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ti4+, five Tl2+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+, four Tl2+, and one S2- atom.