NaNbO 3 , AgNbO 3 , and KNbO 3 with ABO 3 -type perovskite systems are known to possess good ferroelectric properties. In their traditional average structure, a change in the A-site ion size changes the involved tolerance factor. Herein, we directly determined the rattling space of each atom through local structure analysis. By combining a pair distribution function and an extended X-ray absorption fine structure, this analysis revealed that the bonding sites with large fluctuations varied with varying ion sizes. Experimental evidence including soft X-ray absorption spectroscopy, indicates that the A-site ions are hybridized with oxygen.
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Yoneda et al. (2024) studied this question.
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