Materials Data on LiTiS2O by Materials Project
Li2O2(TiS2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiS2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.95 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiS2 sheet, Ti4+ is bonded to six S+1.50- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Ti–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.