Fitting MAS NMR spectra in crystals with local disorder: Czjzek's vs. Maurer's model for 11B and 71Ga in polycrystalline gallium borate.

A comparative analysis of the Czjzek's and Maurer's models of the joint distribution density of NMR quadrupole parameters has been carried out in view of their application to account for spectra broadening induced by local disorder in crystals. As an example of such an application, we have considered Magic Angle Spinning NMR of 11B and 71Ga isotopes in polycrystalline gallium borate. Computer simulations carried out using both models unambiguously show that in the case of low local disorder the Maurer's model, in contrast to the Czjzek's model, provides satisfactory fits to experimental NMR spectra.

(11)B MAS NMR study of Ga1-xFexBO3 mixed crystals.

Mixed iron-gallium borate crystals Ga1-xFexBO3 have been studied by Magic Angle Spinning (MAS) NMR of (11)B isotope. Experimental MAS NMR spectra have been computer simulated using a laboratory-developed code. The quadrupole parameters and isotropic chemical shift for (11)B are consistent with threefold-coordination of boron atoms. A detailed fitting to the experimental NMR spectra reveals the existence of a certain local disorder in Ga1-xFexBO3 crystals.