Abstract
The crystal structure of the A‐site‐deficient perovskite La1/3NbO3 is investigated using X‐ray powder diffraction, transmission electron microscopy (TEM), and computational methods. The NbO6 octahedral tilting is observed and confirmed to be in an a − b 0 c 0 manner in Glazer's notation. An incommensurate modulation structure in La1/3NbO3 is observed. Using scanning TEM (STEM) analyses and Monte Carlo simulations, the modulated structure is shown to originate from a striped arrangement of La and vacancies. The satellite reflections arising from the modulation structure are observed as a diffuse scatter in the electron diffraction patterns. By analyses with STEM and molecular dynamics calculations, it is concluded that the origin of diffuse scattering is the existence of nanoscale twin variants with different crystal orientations. The Nb ions in NbO6 octahedra represent an off‐center shift like a pseudo‐Jahn–Teller distortion. The shift of Nb ions is found to be cooperative with the concentration modulation of La ions.
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