CsTiS2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing TiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent Cs(1) and three equivalent Ti(1) atoms to form distorted edge-sharing SCs3Ti3 octahedra.
CsTiS2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. All Cs(1)-S(1) bond lengths are 3.45 Å. All Cs(1)-S(2) bond lengths are 3.36 Å. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing TiS6 octahedra. All Ti(1)-S(1) bond lengths are 2.54 Å. All Ti(1)-S(2) bond lengths are 2.54 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent Cs(1) and three equivalent Ti(1) atoms to form distorted edge-sharing SCs3Ti3 octahedra.