Combining EXAFS and XRay Powder Diffraction to Solve Structures Containing Heavy Atoms

Determination of structures using x-ray powder diffraction is complicated if the reflection intensities are mainly influenced by the scattering from heavy atoms and the atomic coordinates of light atoms remain uncertain. A method like EXAFS, which is sensitive to short range order, gives reliable atomic distances in the surroundings of heavy atoms with a precision of ±0.02 A. The probability for obtaining the complete structure from x-ray powder diffraction increases if one includes parameters derived from EXAFS measurements as restraints during the procedure of structure solving. We demonstrate the potential of combining EXAFS and x-ray powder diffraction by solving the structure UO2[H2AsO…