Ti5Se8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5Se8 framework. In the Ti5Se8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(4) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third Ti site, Ti(3) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(3) atoms. In the third Se site, Se(3) is bonded to two equivalent Ti(3) and three equivalent Ti(2) atoms to form distorted edge-sharing SeTi5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms.
Ti5Se8Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a Ti5Se8 framework. In the Ti5Se8 framework, there are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(4) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Ti(1)-Se(4) bond lengths are 2.60 Å. All Ti(1)-Se(1) bond lengths are 2.59 Å. In the second Ti site, Ti(2) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Ti(2)-Se(1) bond length is 2.50 Å. Both Ti(2)-Se(4) bond lengths are 2.52 Å. There are two shorter (2.69 Å) and one longer (2.74 Å) Ti(2)-Se(3) bond length. In the third Ti site, Ti(3) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ti(3)-Se(1) bond length is 2.69 Å. Both Ti(3)-Se(3) bond lengths are 2.70 Å. There is one shorter (2.51 Å) and two longer (2.55 Å) Ti(3)-Se(2) bond lengths. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(3) atoms. In the third Se site, Se(3) is bonded to two equivalent Ti(3) and three equivalent Ti(2) atoms to form distorted edge-sharing SeTi5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms.