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In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca 10 V 6 O 25 crystals. The microwave-assisted hydrothermal (MAH) method has been employed to synthesize these crystals with different morphologies, within a short reaction time at 120 °C. First-principle quantum mechanical calculations have been performed at the density functional theory level to obtain the geometry and electronic properties of Ca 10 V 6 O 25 crystal in the fundamental and excited electronic states (singlet and triplet). These results, combined with the measurements of X-ray diffraction (XRD) and Rietveld refinements, confirm that the building blocks lattice of the Ca 10 V 6 O 25 crystals consist of three types of distorted 6-fold coordination [CaO 6 ] clusters: octahedral, prism and pentagonal pyramidal, and distorted tetrahedral [VO 4 ] clusters. Theoretical and experimental results on the structure and vibrational frequencies are in agreement. Thus, it was possible to assign the Raman modes for the Ca 10 V 6 O 25 superstructure, which will allow us to show the structure of the unit cell of the material, as well as the coordination of the Ca and V atoms. This also allowed us to understand the charge transfer process that happens in the singlet state (s) and the excited states, singlet (s*) and triplet (t*), generating the photoluminescence emissions of the Ca 10 V 6 O 25 crystals.

inorganic chemistry

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25