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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
TlAlSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Se2- atoms. Both Tl–Tl bond lengths are 3.22 Å. All Tl–Se bond lengths are 3.51 Å. Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.44 Å. Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Al3+ atoms.