Ti5S8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5S8 framework. In the Ti5S8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ti site, Ti(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and three equivalent Ti(2) atoms to form distorted edge-sharing STi5 trigonal bipyramids.
Ti5S8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5S8 framework. In the Ti5S8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Ti(1)-S(1) bond length is 2.51 Å. Both Ti(1)-S(4) bond lengths are 2.55 Å. There is one shorter (2.39 Å) and two longer (2.41 Å) Ti(1)-S(2) bond lengths. In the second Ti site, Ti(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Ti(2)-S(1) bond length is 2.44 Å. Both Ti(2)-S(3) bond lengths are 2.43 Å. There is one shorter (2.47 Å) and two longer (2.51 Å) Ti(2)-S(4) bond lengths. In the third Ti site, Ti(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Ti(3)-S(3) bond lengths are 2.45 Å. All Ti(3)-S(1) bond lengths are 2.43 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and three equivalent Ti(2) atoms to form distorted edge-sharing STi5 trigonal bipyramids.