In the present work it is shown that application of solid state NMR methods can supply additional information for crystal structure determination The chemical shifts from the 207Pb MAS NMR experiments of pure lead phosphate are correlated with the structural data obtained earlier by X-ray diffraction.
The spectra of the doped material provide accurate information on the mechanism by which Ba substitutes in the structure and the consequences for the structure. For the doped lead phosphate with 8% Ba2+ an inhomogenous Ba cation distribution is found. The larger effect of doping on the Pb(1) site, together with "spin-counting" experiments indicate clearly and unambiguously that the Pb(2) sites are preferentially occupied by Ba.
The powder pattern and the structure refinement of carbonate sodalite gives evidence for the formation of domain boundaries and additional sodium which is partially located in the carbonate containing cages for the reason of charge balance as been assumed in former studies , which can be proved by 23Na MAS NMR experiments.
23Na MAS NMR studies of sodium nitrosyl prussiate show the ideal combination of theoretical calculation of electric field gradients of sodium by the FP-LAW method and experimental estimation for clarification of structural changes in the metastable electron excitation state.
An ideal possibility for local structure determination of fluorine incorporation in layer silcates and alumosilicate melts is presented by 19F MAS NMR: Strong signal intensities (high nat. abundance, high gyromagnetic ratio) and a large chemical shift area could make obvious small changes in the local environment of the fluorine nucleus.