Materials Data on CsTiS2 by Materials Project
CsTiS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to six S2- atoms. There are three shorter (3.36 Å) and three longer (3.45 Å) Cs–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Ti3+ atoms. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SCs3Ti3 octahedra.
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