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TlSe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se1- atoms. All Tl–Se bond lengths are 3.25 Å. Se1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
TlSe is I4/mcm structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se1- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se1- atoms to form edge-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. Se1- is bonded in a 2-coordinate geometry to six Tl1+ atoms.
Tl5Se3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.56 Å. In the second Tl1+ site, Tl1+ is bonded to six Se+1.67- atoms to form corner-sharing TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are one shorter (3.17 Å) and five longer (3.24 Å) Tl–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.