TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted linear geometry to two equivalent S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(3), two equivalent Ti(1), one S(3), and one S(4) atom. In the third S site, S(3) is bonded in a single-bond geometry to one Ti(2) and one S(2) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ti(3), two equivalent Ti(1), and one S(2) atom.
TiS2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. The Ti(1)-S(1) bond length is 2.85 Å. There is one shorter (2.59 Å) and one longer (3.10 Å) Ti(1)-S(2) bond length. There is one shorter (1.90 Å) and one longer (1.96 Å) Ti(1)-S(4) bond length. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. Both Ti(2)-S(1) bond lengths are 2.88 Å. Both Ti(2)-S(3) bond lengths are 2.06 Å. In the third Ti site, Ti(3) is bonded in a distorted linear geometry to two equivalent S(2) and two equivalent S(4) atoms. Both Ti(3)-S(2) bond lengths are 3.11 Å. Both Ti(3)-S(4) bond lengths are 2.46 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(3), two equivalent Ti(1), one S(3), and one S(4) atom. The S(2)-S(3) bond length is 2.50 Å. The S(2)-S(4) bond length is 2.57 Å. In the third S site, S(3) is bonded in a single-bond geometry to one Ti(2) and one S(2) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Ti(3), two equivalent Ti(1), and one S(2) atom.