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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 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.27 Å. Cl1- is bonded to six equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
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.
TlCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TlCl3 sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded to six Cl1- atoms to form edge-sharing TlCl6 octahedra. All Tl–Cl bond lengths are 2.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms.
Tl2Cl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2Cl3 sheets oriented in the (0, 0, 1) direction. Tl is bonded in a distorted trigonal non-coplanar geometry to six Cl atoms. There are three shorter (2.92 Å) and three longer (3.23 Å) Tl–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six equivalent Tl atoms to form distorted edge-sharing ClTl6 octahedra. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Tl atoms.
(Tl)6Cl2 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrochloric acid molecule and three 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