Materials Data on Ti3(SeS2)2 by Materials Project

Abstract

TiS2(TiSeS)2 is trigonal omega-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction and two TiSeS sheets oriented in the (0, 0, 1) direction. In the TiS2 sheet, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In each TiSeS sheet, Ti4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing TiSe3S3 octahedra. All Ti–Se bond lengths are 2.59 Å. All Ti–S bond lengths are 2.41 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.