Synthesis, crystal and band structures, and optical properties of a new supramolecular complex: [Hg6Sb4](InBr6)Br

A new supramolecular complex [Hg6Sb4](InBr6)Br (1) has been prepared by the solid-state reaction of HgBr2 with elemental In and Sb at 450 °C. The crystal structure of 1 features a three-dimensional [Hg6Sb4]4+ framework with cavities of two different sizes occupied by different kinds of guest anions. The bigger cavities are filled with the octahedral InBr63− ions, while the smaller cavities trap Br− ions. The optical properties were investigated in terms of the diffuse reflectance and infrared spectra. The electronic band structure along with density of states (DOS) calculated by DFT method indicates that the present compound is semiconductor, and the optical absorption is mainly originated from the charge transitions from Sb-5p and Br-4p to In-5s and Hg-6s states.

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