A new Rietveld refinement of kappa-Al2O3

Rietveld refinement and the final model for pure kappa -alumina are present ed. The starting model was obtained through total energy calculations based on first principles. The resulting geometry parameters are within interval s of expected values for octahedral and tetrahedral coordinations. This res ult thus serves as a validation of the computational approach as a useful a lternative to classical methods in the first step of structure determinatio n.