Acentric Order–Disorder Zn₃Sb₄CO₆F₆: Crystal Structure, Dye Degradation, Cr(VI) Removal, Antibacterial Activity, and Catalytic C–C Bond Formation

Acentric Zn₃Sb₄CO₆F₆ has been synthesized by a hydrothermal technique. Single crystal X-ray diffraction study reveals that it crystallizes in cubic symmetry with <i>a</i> = 8.1480 (5) Å and <i>Z</i> = 2 (<i>I</i>4̅3 <i>m</i>). The carbon atom has tetrahedral coordination by Sb, either as an ordered structure at the center of the tetrahedron or as a disordered structure with carbon displaced toward three Sb atoms; the latter model leads to more acceptable Sb-C interatomic distances. Zn₃Sb₄CO₆F₆ has been established as the first multifunctional [M-L-C-O-F] compound, with exceptional properties, i.e., photocatalyst, adsorbent, catalyst for organic reactions, and antibacterial agent. This compound successfully degraded 89.5% of 50 mg/L methylene blue dye under solar illumination. It was also proved to be a proficient adsorbent toward Cr(VI) removal with <i>q</i>_max of 47.18 mg/g. The antibacterial activity was investigated by "agar cup assay" against both Gram-positive and Gram-negative bacterial strains. Zn₃Sb₄CO₆F₆ also functions as an excellent catalyst for the solvent-free Knoevenagel condensation reaction, with more than 90% yield. Theoretical investigations further proved that Zn₃Sb₄CO₆F₆ exhibits a direct band gap energy of 1.76 eV, which is consistent with the experimental findings. The synthesized compound was also characterized through fourier transform infrared spectroscopy, powder X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, and selected area electron diffraction study.