Crystallographic representation of polymorphs ZrO2 using VESTA software

Abstract

Modeling, as a substitute for direct measurement and experimentation, is typically used when it is either impossible or impractical to create experimental conditions. Theoretical modeling is a scientific activity or theory designed, the aim of which is to make a particular feature or an entire behavior of experimental evidences easier to understand, define, visualize, or simulate, with the adjusting parameters that it would eventually be able to predict that behavior. It require selecting and identifying relevant aspects and then using different types of models for different aims, such as conceptual models to better understand, operational models to operationalize, mathematical models to quantify, and graphical model to visualize. Furthermore, oxides-based nanomaterials of transition metals like ZnO, NiO, RuO2, Co3O4, MnO2, IrO2, WO3, Fe2O3, In2O3, and V2O5 received considerable attention because of their ability to interact with atoms, ions and molecules not only at their active surfaces but throughout the material. In the present research work, we constructed the visualization of different parameters in terms of crystal structures, fractional coordinates and lattice planes for metal oxides polymorphs (materials with same composition and different crystal structures) particularly ZrO2. By using VESTA (Visualization for Electronic and STructural Analysis) software, we successfully visualized the crystallographic representation of ZrO2 as well as we calculate the Bond length of Zirconium with Oxygen. The calculated bond length is obtained in Angstrom. The structures taken by VESTA software are more accurate and having instantaneous response. VESTA software is portable and free available. The results indicate that using this software, we can easily visualize the crystallographic representation of other oxide-based nanomaterials, which are suitable for various energy, environment and security applications.