Ashbrook, Sharon E; Le Polles, Laurent; Gautier, Regis; Pickard, Chris J and Walton, Richard
Na-23 multiple-quantum MAS NMR of the perovskites NaNbO3 and NaTaO3.
Physical Chemistry Chemical Physics, 8
The distorted perovskites NaTaO3 and NaNbO3 have been studied using Na-23 multiple-quantum (MQ) MAS NMR. NaTaO3 was prepared by high temperature solid state synthesis and the NMR spectra are consistent with the expected room temperature structure of the material (space group Pbnm), with a single crystallographic sodium site. Two samples of NaNbO3 were studied. The first, a commercially available sample which was annealed at 900 degrees C, showed two crystallographic sodium sites, as expected for the room temperature structure of the material (space group Pbcm). The second sample, prepared by a low temperature hydrothermal method, showed the presence of four sodium sites, two of which match the expected room temperature structure and the second pair, another polymorph of the material (space group P21ma). This is consistent with powder X-ray diffraction data which showed weak extra peaks which can be accounted for by the presence of this second polymorph. Density functional theory (DFT) calculations support our conclusions, and aid assignment of the NMR spectra. Finally, we discuss the measured NMR parameters in relation to other studies of sodium in high coordination sites in the solid state.
||integer quadrupolar nuclei; electric-field-gradient; x-ray-diffraction; sodium niobate; 1st-principles calculation; hydrothermal synthesis; silicate crystals; room-temperature; chemical-shifts; spectra
||Science > Life, Health and Chemical Sciences
||05 Jan 2007
||02 Dec 2010 19:55
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