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TlCl 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 Cl1- atoms. All Tl–Cl bond lengths are 3.38 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
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.
TlCl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TlCl sheets oriented in the (0, 1, 0) direction. Tl1+ is bonded to five equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TlCl5 square pyramids. There are one shorter (3.01 Å) and four longer (3.26 Å) Tl–Cl bond lengths. Cl1- is bonded to five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ClTl5 square pyramids.
(Tl)6Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and six thallium molecules.
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