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TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.
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