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TlInSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent In3+ atoms.
TlIn5Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.90 Å. There are five inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Se bond distances ranging from 2.69–2.97 Å. In the second In+2.60+ site, In+2.60+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.79 Å) In–Se bond lengths. In the third In+2.60+ site, In+2.60+ is bonded in a 5-coordinate geometry to three Se2- atoms. There are one shorter (2.68 Å) and two longer (2.73 Å) In–Se bond lengths. In the fourth In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the fifth In+2.60+ site, In+2.60+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Se bond distances ranging from 2.73–2.96 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.60+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+ and three In+2.60+ atoms. In the third Se2- site, Se2- is bonded to five In+2.60+ atoms to form SeIn5 square pyramids that share corners with four equivalent SeTl2In3 trigonal bipyramids, edges with four equivalent SeIn5 square pyramids, and an edgeedge with one SeTl2In3 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.60+ atoms. In the fifth Se2- site, Se2- is bonded to one Tl1+ and four In+2.60+ atoms to form distorted SeTlIn4 trigonal bipyramids that share a cornercorner with one SeTl2In3 square pyramid, corners with four SeTlIn4 trigonal bipyramids, edges with two equivalent SeTl2In3 square pyramids, and edges with two equivalent SeTlIn4 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two equivalent Tl1+ and three In+2.60+ atoms to form distorted SeTl2In3 square pyramids that share corners with three SeTlIn4 trigonal bipyramids, edges with two equivalent SeTl2In3 square pyramids, and edges with three SeTlIn4 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent In+2.60+ atoms to form distorted SeTl2In3 trigonal bipyramids that share corners with six SeIn5 square pyramids, corners with two equivalent SeTlIn4 trigonal bipyramids, edges with two SeIn5 square pyramids, and edges with four equivalent SeTl2In3 trigonal bipyramids.
Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.