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An approach combining the Rietveld method and pairs distribution functionanalysis was developed and can help to understand the effect of temperatureand/or high-pressure on crystalline materials. It was applied to orthorhombicTa2O5 compound, and the obtained results were compared with the experimentalpairs distribution function reported in the literature, and an excellentagreement was reached. The approach permitted to simulate average pairsdistribution functions GTa-Ta(R), GTa-O(R), and GO-O(R) and the average radialdistribution functions RDFTa-Ta(R), RDFTa-O(R), and RDFO-O(R). The coordinationnumbers for the first neighbors were obtained, and used in the expression tocalculate the Cowley-Warren chemical short-range order parameter {\alpha}CW .The calculated value suggests a preference for forming homopolar pairs in thefirst coordination shell. Previous study on the effect of high-pressure onorthorhombic Ta2O5 showed a pressure-induced amorphization process. Thisamorphization can be associated with the preference for forming homopolar pairsin the first coordination shell.

Approach combining the Rietveld method and pairs distribution function  analysis to study crystalline materials under high-pressure and/or  temperature