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Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure-property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder diffraction data of (1- x )AgNbO 3 - x LiTaO 3 (0 ≤ x ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO 3 but also explains well the detailed structural evolution of (1- x )AgNbO 3 - x LiTaO 3 (0 ≤ x ≤ 0.09) ceramics, and builds a comprehensive and straightforward relationship between structural distortion and electrical properties. It is concluded that there are four relatively large-amplitude major modes that dominate the distorted Pmc 2 1 structure of pure AgNbO 3 , namely a Λ3 antiferroelectric mode, a T4+ a  -  a  -  c  0 octahedral tilting mode, an H2 a  0  a  0  c  + / a  0  a  0  c  - octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing x and their destabilization is the driving force behind the composition-driven phase transition between the Pmc 2 1 and R 3 c phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization-electric field ( P - E ) hysteresis loops. The mode crystallography applied in this study provides a strategy for optimizing related properties by tuning the amplitudes of the corresponding modes in these novel AgNbO 3 -based (anti)ferroelectric materials.

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Symmetry-mode analysis for intuitive observation of structure–property relationships in the lead-free antiferroelectric (1−x)AgNbO3–xLiTaO3