[NH4][Ni(phen)3]BiI6: Synthesis, structure, photocatalytic property and theoretical study of a discrete iodobismuthate

Abstract With the in situ-generated [Ni(phen)3]2+ complex as structure directing agent, a discrete iodobismuthate hybrid, namely [NH4][Ni(phen)3]BiI6 (1) has been solvothermally prepared and structurally characterized. Compound 1 features the typical [BiI6]3− anions that isolated the [Ni(phen)3]2+ metal complexes and the in situ generation of NH4+ ions. UV/Vis diffuse reflectance spectrum indicated that the optical absorption edge of 1 is 2.09 eV. Noteworthy is that, under the visible light irradiation, compound 1 also exhibited interesting photocatalytic behavior for degradation of crystal violet (CV). The thermal stability, as well as Hirshfeld surface analyses, theoretical band gap and density of states (DOS) of 1 have also been investigated.