A novel bismuth biimidazole compound, [(BiCl )-(μ -Cl) -(BiCl )][(CH ) -2,2'-biimidazole] (1) with the (CH ) -2,2'-biimidazole moiety generated in situ, was successfully prepared under hydrothermal conditions and structurally characterized using a single-crystal X-ray diffraction technique. Compound 1 is characteristic of an isolated structure, consisting of [(BiCl )-(μ -Cl) -(BiCl )] and (CH ) -2,2'-biimidazole moieties. Solid-state photoluminescence measurement reveals that it shows a strong emission in the blue region. Time-dependent density functional theory studies show that this emission is ascribed to metal-to-ligand charge transfer. The solid-state diffuse reflectance spectrum reveals the existence of an optical band gap of 2.09 eV, indicating that it is a semiconductor.
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