Local Atomic Configuration in Pristine and A-Site Doped Silver Niobate Perovskite Antiferroelectrics

Gao, Jing; Li, Wei; Liu, Jue; Li, Qian; Li, Jing-Feng

doi:10.34133/2022/9782343

Title: Local Atomic Configuration in Pristine and A-Site Doped Silver Niobate Perovskite Antiferroelectrics

Journal Article · 25 February 2022 · Research

DOI: https://doi.org/10.34133/2022/9782343 · OSTI ID:2471528

Gao, Jing ^[1];

^[1]; Liu, Jue ^[2];

^[1];

^[1]

Tsinghua University, Beijing (China)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Antiferroelectrics have attracted increasing research interests in recent years due to both their great potential in energy storage applications and intriguing structural characteristics. However, the links between the electrical properties and structural characteristics of distorted perovskite antiferroelectrics are yet to be fully deciphered. Here, we adopt local-structure methods to elucidate the nanoscale atomic structure of AgNbO3-based antiferroelectrics and their structural evolution upon La doping. The local structural features including interatomic distance distributions and atomic displacements have been analyzed using neutron small-box pair distribution function (PDF) refinement in conjunction with large-box Reverse Monte Carlo modelling. Our results highlight the correlation of cation displacements in AgNbO₃ and its disruption by the incorporation of La, apparently in corroboration with the observed anomalous dielectric properties. Spatial ordering of cation vacancies is observed in La-doped AgNbO₃ samples, which coordinates with oxygen octahedral tilting to relieve lattice strain. These results provide renewed insights into the atomic structure and antiferroelectric phase instabilities of AgNbO₃ and relevant perovskite materials, further lending versatile opportunities for enhancing their functionalities.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); Tsinghua-Foshan Innovation Special Fund (TFISF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2471528

Journal Information:: Research, Journal Name: Research Vol. 2022; ISSN 2639-5274

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (34)

Displacive Order–Disorder Behavior and Intrinsic Clustering of Lattice Distortions in Bi‐Substituted NaNbO ₃ Levin, Igor; Yang, Fan; Maier, Russell Advanced Functional Materials, Vol. 30, Issue 30 https://doi.org/10.1002/adfm.202001840	journal	June 2020
Homogeneous/Inhomogeneous-Structured Dielectrics and their Energy-Storage Performances Yao, Zhonghua; Song, Zhe; Hao, Hua Advanced Materials, Vol. 29, Issue 20 https://doi.org/10.1002/adma.201601727	journal	February 2017
Lead-Free Antiferroelectric Silver Niobate Tantalate with High Energy Storage Performance Zhao, Lei; Liu, Qing; Gao, Jing Advanced Materials, Vol. 29, Issue 31 https://doi.org/10.1002/adma.201701824	journal	June 2017
Out-of-Center Distortions around Octahedrally Coordinated d0 Transition Metals Kunz, Martin; Brown, I. David Journal of Solid State Chemistry, Vol. 115, Issue 2 https://doi.org/10.1006/jssc.1995.1150	journal	March 1995
Modulated Structure of La1/3−xLi3xNbO3 0≤x≤0.06 Perovskite-Related Materials García-Martín, S.; Alario-Franco, M. Á. Journal of Solid State Chemistry, Vol. 148, Issue 1 https://doi.org/10.1006/jssc.1999.8377	journal	November 1999
Chemical order in PMN-related relaxors: structure, stability, modification, and impact on properties Davies, P. K.; Akbas, M. A. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 2 https://doi.org/10.1016/S0022-3697(99)00275-9	journal	February 2000
Underneath the Bragg Peaks Egami, T.; Billinge, S. J. L. Materials Today, Vol. 6, Issue 6 https://doi.org/10.1016/S1369-7021(03)00635-7	journal	June 2003
Atomic scale imaging of structural variations in La(1-)/3Li NbO3 (0 ≤ x ≤ 0.13) solid electrolytes Hu, Xiaobing; Kobayashi, Shunsuke; Ikuhara, Yumi H. Acta Materialia, Vol. 123 https://doi.org/10.1016/j.actamat.2016.10.025	journal	January 2017
The mediation of bond strain by vacancies and displacive disorder in A-site-deficient perovskites Levin, I.; Krayzman, V.; Playford, H. Y. Acta Materialia, Vol. 207 https://doi.org/10.1016/j.actamat.2021.116678	journal	April 2021
Silver deficiency and excess effects on quality, dielectric properties and phase transitions of AgNbO3 ceramics Kania, A.; Niewiadomski, A.; Miga, S. Journal of the European Ceramic Society, Vol. 34, Issue 7 https://doi.org/10.1016/j.jeurceramsoc.2014.01.016	journal	July 2014
Crystal structures and phase transition in the system SrTiO3–La2/3TiO3 Howard, Christopher J.; Lumpkin, Gregory R.; Smith, Ronald I. Journal of Solid State Chemistry, Vol. 177, Issue 8 https://doi.org/10.1016/j.jssc.2004.04.018	journal	August 2004
Phase transition behaviour in the A-site deficient perovskite oxide La1/3NbO3 Kennedy, Brendan J.; Howard, Christopher J.; Kubota, Yoshiki Journal of Solid State Chemistry, Vol. 177, Issue 12 https://doi.org/10.1016/j.jssc.2004.08.047	journal	December 2004
Local and average structure of Mn- and La-substituted BiFeO 3 Jiang, Bo; Selbach, Sverre M. Journal of Solid State Chemistry, Vol. 250 https://doi.org/10.1016/j.jssc.2017.03.021	journal	June 2017
Perovskite lead-free dielectrics for energy storage applications Yang, Letao; Kong, Xi; Li, Fei Progress in Materials Science, Vol. 102 https://doi.org/10.1016/j.pmatsci.2018.12.005	journal	May 2019
Local Structure of Disordered Bi _0.5 K _0.5 TiO ₃ Investigated by Pair Distribution Function Analysis and First-Principles Calculations Jiang, Bo; Grande, Tor; Selbach, Sverre M. Chemistry of Materials, Vol. 29, Issue 10 https://doi.org/10.1021/acs.chemmater.7b00276	journal	May 2017
Nanoscale Polar Heterogeneities and Branching Bi-Displacement Directions in K _0.5 Bi _0.5 TiO ₃ Levin, Igor; Keeble, Dean S.; Cibin, Giannantonio Chemistry of Materials, Vol. 31, Issue 7 https://doi.org/10.1021/acs.chemmater.8b05187	journal	March 2019
Displacive Ordering Transitions in Perovskite-Like AgNb _1/2 Ta _1/2 O ₃ Levin, I.; Woicik, J. C.; Llobet, A. Chemistry of Materials, Vol. 22, Issue 17 https://doi.org/10.1021/cm101263p	journal	September 2010
Structure of Ferroelectric Silver Niobate AgNbO ₃ Yashima, Masatomo; Matsuyama, Shota; Sano, Rikiya Chemistry of Materials, Vol. 23, Issue 7 https://doi.org/10.1021/cm103389q	journal	April 2011
The crystallography of correlated disorder Keen, David A.; Goodwin, Andrew L. Nature, Vol. 521, Issue 7552 https://doi.org/10.1038/nature14453	journal	May 2015
Local atomic order and hierarchical polar nanoregions in a classical relaxor ferroelectric Eremenko, M.; Krayzman, V.; Bosak, A. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10665-4	journal	June 2019
Constructing phase boundary in AgNbO3 antiferroelectrics: pathway simultaneously achieving high energy density and efficiency Luo, Nengneng; Han, Kai; Cabral, Matthew J. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-18665-5	journal	September 2020
Enhanced antiferroelectric phase stability in La-doped AgNbO₃: perspectives from the microstructure to energy storage properties Gao, Jing; Zhang, Yichi; Zhao, Lei Journal of Materials Chemistry A, Vol. 7, Issue 5 https://doi.org/10.1039/C8TA09353A	journal	January 2019
Lead-free antiferroelectric niobates AgNbO₃ and NaNbO₃ for energy storage applications Yang, Dong; Gao, Jing; Shu, Liang Journal of Materials Chemistry A, Vol. 8, Issue 45 https://doi.org/10.1039/D0TA08345C	journal	January 2020
Cation ordering in perovskites King, Graham; Woodward, Patrick M. Journal of Materials Chemistry, Vol. 20, Issue 28 https://doi.org/10.1039/b926757c	journal	January 2010
AgNbO3: A lead-free material with large polarization and electromechanical response Fu, Desheng; Endo, Makoto; Taniguchi, Hiroki Applied Physics Letters, Vol. 90, Issue 25 https://doi.org/10.1063/1.2751136	journal	June 2007
Atomic-scale structure characteristics of antiferroelectric silver niobate Li, Gen; Liu, Hai; Zhao, Lei Applied Physics Letters, Vol. 113, Issue 24 https://doi.org/10.1063/1.5061749	journal	December 2018
The ferroelectric phase in AgNbO3 Kania, A.; Roleder, K.; Łukaszewski, M. Ferroelectrics, Vol. 52, Issue 1 https://doi.org/10.1080/00150198408209394	journal	December 1983
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
Reverse Monte Carlo refinements of local displacive order in perovskites: AgNbO ₃ case study Krayzman, Victor; Levin, Igor Journal of Physics: Condensed Matter, Vol. 22, Issue 40 https://doi.org/10.1088/0953-8984/22/40/404201	journal	September 2010
Structural changes underlying the diffuse dielectric response in AgNbO 3 Levin, Igor; Krayzman, Victor; Woicik, Joseph C. Physical Review B, Vol. 79, Issue 10 https://doi.org/10.1103/PhysRevB.79.104113	journal	March 2009
Local structure of NaNbO 3 : A neutron scattering study Jiang, Lu; Mitchell, D. C.; Dmowski, W. Physical Review B, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevB.88.014105	journal	July 2013
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/S0567740872007976	journal	November 1972
Antiferroelectric‐ferroelectric phase transition in lead‐free AgNbO ₃ ceramics for energy storage applications Gao, Jing; Zhao, Lei; Liu, Qing Journal of the American Ceramic Society, Vol. 101, Issue 12 https://doi.org/10.1111/jace.15780	journal	June 2018
New Insights into Complex Materials Using Reverse Monte Carlo Modeling Playford, Helen Y.; Owen, Lewis R.; Levin, Igor Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121712	journal	July 2014

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