{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Lu T"],"funding":["Centre of Excellence for Integrative Brain Function, Australian Research Council"],"pagination":["740-750"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6608632"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["6(Pt 4)"],"pubmed_abstract":["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-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub> (0 ≤ <i>x</i> ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO<sub>3</sub> but also explains well the detailed structural evolution of (1-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub> (0 ≤ <i>x</i> ≤ 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 <i>Pmc</i>2<sub>1</sub> structure of pure AgNbO<sub>3</sub>, namely a Λ3 antiferroelectric mode, a T4+ <i>a</i> <sup>-</sup> <i>a</i> <sup>-</sup> <i>c</i> <sup>0</sup> octahedral tilting mode, an H2 <i>a</i> <sup>0</sup> <i>a</i> <sup>0</sup> <i>c</i> <sup>+</sup>/<i>a</i> <sup>0</sup> <i>a</i> <sup>0</sup> <i>c</i> <sup>-</sup> octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing <i>x</i> and their destabilization is the driving force behind the composition-driven phase transition between the <i>Pmc</i>2<sub>1</sub> and <i>R</i>3<i>c</i> phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization-electric field (<i>P</i>-<i>E</i>) 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<sub>3</sub>-based (anti)ferroelectric materials."],"journal":["IUCrJ"],"pubmed_title":["Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub>."],"pmcid":["PMC6608632"],"funding_grant_id":["DP160104780"],"pubmed_authors":["McIntyre GJ","Pelaiz-Barranco A","Li Q","Yu D","Wei X","Liu Y","Studer A","Tian Y","Lu T","Yan H","Narayanan N","Withers R","Xu Z","Jin L","Mendez-Gonzalez Y"],"additional_accession":[]},"is_claimable":false,"name":"Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub>.","description":"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-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub> (0 ≤ <i>x</i> ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO<sub>3</sub> but also explains well the detailed structural evolution of (1-<i>x</i>)AgNbO<sub>3</sub>-<i>x</i>LiTaO<sub>3</sub> (0 ≤ <i>x</i> ≤ 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 <i>Pmc</i>2<sub>1</sub> structure of pure AgNbO<sub>3</sub>, namely a Λ3 antiferroelectric mode, a T4+ <i>a</i> <sup>-</sup> <i>a</i> <sup>-</sup> <i>c</i> <sup>0</sup> octahedral tilting mode, an H2 <i>a</i> <sup>0</sup> <i>a</i> <sup>0</sup> <i>c</i> <sup>+</sup>/<i>a</i> <sup>0</sup> <i>a</i> <sup>0</sup> <i>c</i> <sup>-</sup> octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing <i>x</i> and their destabilization is the driving force behind the composition-driven phase transition between the <i>Pmc</i>2<sub>1</sub> and <i>R</i>3<i>c</i> phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization-electric field (<i>P</i>-<i>E</i>) 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<sub>3</sub>-based (anti)ferroelectric materials.","dates":{"release":"2019-01-01T00:00:00Z","publication":"2019 Jul","modification":"2025-05-29T22:10:30.506Z","creation":"2025-05-29T22:10:30.506Z"},"accession":"S-EPMC6608632","cross_references":{"pubmed":["31316817"],"doi":["10.1107/S2052252519007711"]}}