Hydrothermal synthesis of a Novel Transition Metal Oxyfluoride compound containing 2-Methylimidazole: Crystal Structure, and Characterization

Abstract

Novel Molybdenum oxyfluoride compound [Zn(C4H6N2)4][MoO2F4] consisting of tetrahedral [Zn(C4H6N2)4]2+ cation, and octahedral [MoO2F4]2- anion have been successfully synthesized by a hydrothermal method in acidic conditions. Single crystal X-ray diffraction analysis confirms that the synthesized compound crystallized in the monoclinic space group, P2/c, and reveals a pseudo–one-dimensional structure through the strong inter-ionic hydrogen bonding interactions. The oxide and fluoride atoms form the inter-ionic hydrogen bonding network with the neighboring nitrogen or carbon atoms of the 2-methylimidazole ligand. The hydrogen bond network is attributable to the reduced BVS values of fluorides. The compound shows the qualitative IR vibrations for MoF and MoO bonds in the IR spectrum. The observed band gap ca. 3.18 eV is obtained from the octahedral distortion of Mo6+ cation in [MoO2F4]2- anions. The coordination bonding of fluorine and 2-methylimidazole ligands to Mo6+ and Zn2+ cations maintains the framework backbone of the title compound.