The atomic Pair Distribution Function (PDF) technique has been increasingly used to study local structure deviations in crystalline materials or nano-crystalline materials that are not accessible to traditional crystallographic methods. However, PDF analysis is not simple and typically consists of time consuming trial-and-error tests of different structure models. Recently we have demonstrated that a different approach - the Liga algorithm where trial models are built iteratively [1] - can solve the structure of fullerene molecules from PDF data alone. The Liga procedure did not require any prior structure model, however it was restricted to single-component molecules. We have extended the method to handle periodic boundary conditions and multi-component systems. We will demonstrate how it can be used to solve structures of several common crystals from both artificial and experimental PDFs. The application to materials with partially known structures will be discussed as well. [1] P. Juhas, D. M. Cherba, P. M. Duxbury, W. F. Punch, S. J. L. Billinge, Ab initio determination of solid-state nanostructure, Nature 440, 655-658 (2006).

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1. Neutron diffraction and total scattering for the study of solid state ionics materials