Revisiting the structures and phase transitions of Ba2NaNb5O15

Grendal, Ola G.; Evans, Donald M.; Aamlid, Solveig S.

doi:10.1107/s1600576723006969

Revisiting the structures and phase transitions of Ba₂NaNb₅O₁₅

Journal Article · Tue Sep 05 00:00:00 EDT 2023 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/s1600576723006969· OSTI ID:2471521

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European Synchrotron Radiation Facility (ESRF), Grenoble (France)
University of Augsburg (Germany)
University of British Columbia, Vancouver, BC (Canada)

The room-temperature and low-temperature structure(s) of Ba₂NaNb₅O₁₅ (BNN) have been debated since the structure was proposed in the 1960s. This work revisits the structures and phase transitions of BNN, combining high-resolution X-ray and neutron powder diffraction with density functional theory calculations. Temperature-dependent high-resolution X-ray powder diffraction patterns are collected from 4 to 918 K, and sequential batch Rietveld refinement using a symmetry mode approach to describe the structure is used to extract the main structural changes as a function of temperature. The data show that the average structure of BNN is best described by the Ama2 space group, and no other structural phase transitions were observed below the ferroelastic transition. The symmetry mode analysis, combining results from diffraction and density functional theory, shows significant octahedral tilting and corrugations of both the A1 and A2 sites along the c direction. A strong correlation between the spontaneous strain and the octahedral tilting was observed, and a potential connection with emerging microstructure at low temperatures is proposed, all enabled by the symmetry mode approach used in this work.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: Deutsche Forschungsgemeinschaft; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2471521

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 5 Vol. 56; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

A TEM study of the incommensurate phase and related phase transitions in barium sodium niobate Xiao-Qing, Pan; Mei-Shen, Hu; Ming-Hui, Yao physica status solidi (a), Vol. 92, Issue 1 https://doi.org/10.1002/pssa.2210920103	journal	November 1985
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Large structural modulations in the relaxor ferroelectric and intermediate state of strontium rich members (x>0.6) of the SrxBa1−xNb2O6 (sbn) solid solution series Graetsch, H. A. Journal of Solid State Chemistry, Vol. 246 https://doi.org/10.1016/j.jssc.2016.11.013	journal	February 2017
A Crystal-Chemical Framework for Relaxor versus Normal Ferroelectric Behavior in Tetragonal Tungsten Bronzes Zhu, X.; Fu, M.; Stennett, M. C. Chemistry of Materials, Vol. 27, Issue 9 https://doi.org/10.1021/acs.chemmater.5b00072	journal	April 2015
Structural Evolution of Ferroelectric and Ferroelastic Barium Sodium Niobate Tungsten Bronze Aamlid, Solveig Stubmo; Selbach, Sverre Magnus; Grande, Tor Inorganic Chemistry, Vol. 59, Issue 12 https://doi.org/10.1021/acs.inorgchem.0c00958	journal	June 2020
Cation Disorder in Ferroelectric Ba₄M₂Nb₁₀O₃₀ (M = Na, K, and Rb) Tetragonal Tungsten Bronzes Nylund, Inger-Emma; Løndal, Nora Statle; Walker, Julian Inorganic Chemistry, Vol. 61, Issue 39 https://doi.org/10.1021/acs.inorgchem.2c02266	journal	September 2022
Multiferroic and magnetoelectric materials Eerenstein, W.; Mathur, N. D.; Scott, J. F. Nature, Vol. 442, Issue 7104 https://doi.org/10.1038/nature05023	journal	August 2006
Emerging spin–phonon coupling through cross-talk of two magnetic sublattices Weber, Mads C.; Guennou, Mael; Evans, Donald M. Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-021-27267-8	journal	January 2022
Ferroelectric Tungsten Bronze‐Type Crystal Structures. II. Barium Sodium Niobate Ba _(4 + x) Na _{(2 − 2x)} Nb ₁₀ O ₃₀ Jamieson, P. B.; Abrahams, S. C.; Bernstein, J. L. The Journal of Chemical Physics, Vol. 50, Issue 10 https://doi.org/10.1063/1.1670903	journal	May 1969
Low temperature behaviour of barium sodium niobate Schneck, J.; Paquet, D. Ferroelectrics, Vol. 21, Issue 1 https://doi.org/10.1080/00150197808237334	journal	January 1978
Incommensurate phases in ferroelectric tetragonal tungsten bronzes Schneck, J.; Toledano, J. C.; Whatmore, R. Ferroelectrics, Vol. 36, Issue 1 https://doi.org/10.1080/00150198108218114	journal	October 1981
Studies of incommensurate barium sodium niobate Scott, J. F.; Shawabkeh, A.; Oliver, W. F. Ferroelectrics, Vol. 104, Issue 1 https://doi.org/10.1080/00150199008223814	journal	April 1990
Direct optical observation of the 1q/2q transition in incommensurate Ba₂NaNb₅O₁₅ Kiat, J. M.; Uesu, Y.; Akutsu, M. Ferroelectrics, Vol. 125, Issue 1 https://doi.org/10.1080/00150199208017072	journal	January 1992
Low-temperature phase transitions in barium sodium niobate Filipic, C.; Kutnjak, Z.; Lortz, R. Journal of Physics: Condensed Matter, Vol. 19, Issue 23 https://doi.org/10.1088/0953-8984/19/23/236206	journal	May 2007
X-ray structural determination of the quasi-commensurate phase of barium sodium niobate Labbe, P.; Leligny, H.; Raveau, B. Journal of Physics: Condensed Matter, Vol. 2, Issue 1 https://doi.org/10.1088/0953-8984/2/1/002	journal	January 1990
Linear–quadratic order parameter coupling and multiferroic phase transitions Salje, E. K. H.; Carpenter, M. A. Journal of Physics: Condensed Matter, Vol. 23, Issue 46 https://doi.org/10.1088/0953-8984/23/46/462202	journal	November 2011
Optical and x-ray studies on the low-temperature phase transition of Fujishiro, K.; Uesu, Y. Journal of Physics: Condensed Matter, Vol. 8, Issue 35 https://doi.org/10.1088/0953-8984/8/35/012	journal	August 1996
Towards novel multiferroic and magnetoelectric materials: dipole stability in tetragonal tungsten bronzes Rotaru, Andrei; Miller, Andrew J.; Arnold, Donna C. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2009 https://doi.org/10.1098/rsta.2012.0451	journal	February 2014
Theory of the ferroelastic transition in barium sodium niobate Toledano, J. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.943	journal	August 1975
Incommensurate phases in barium sodium niobate Schneck, Jacques; Denoyer, Françoise Physical Review B, Vol. 23, Issue 1 https://doi.org/10.1103/PhysRevB.23.383	journal	January 1981
Transmission-electron-microscopy observation of the memory effect through the pattern of discommensurations in barium sodium niobate Manolikas, C.; Schneck, J.; Toledano, J. C. Physical Review B, Vol. 35, Issue 16 https://doi.org/10.1103/PhysRevB.35.8884	journal	June 1987
Incommensurate phases in barium sodium niobate: Transmission-electron-microscopy study Barre, S.; Mutka, H.; Roucau, C. Physical Review B, Vol. 38, Issue 13 https://doi.org/10.1103/PhysRevB.38.9113	journal	November 1988
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Memory effect, defect density wave, and related microdomain structure in an incommensurate phase of barium sodium niobate Mori, S.; Yamamoto, N.; Koyama, Y. Physical Review B, Vol. 51, Issue 1 https://doi.org/10.1103/PhysRevB.51.73	journal	January 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Low-temperature transition in barium sodium niobateBa2NaNb5O15 Mori, S.; Yamamoto, N.; Koyama, Y. Physical Review B, Vol. 55, Issue 17 https://doi.org/10.1103/PhysRevB.55.11212	journal	May 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
ISODISPLACE : a web-based tool for exploring structural distortions Campbell, Branton J.; Stokes, Harold T.; Tanner, David E. Journal of Applied Crystallography, Vol. 39, Issue 4 https://doi.org/10.1107/S0021889806014075	journal	July 2006
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Ferroelastic phase transitions: structure and microstructure Salje, Ekhard K. H.; Hayward, Stuart A.; Lee, William T. Acta Crystallographica Section A Foundations of Crystallography, Vol. 61, Issue 1 https://doi.org/10.1107/S0108767304020318	journal	December 2004
The superstructure determination of displacive distortions via symmetry-mode analysis Kerman, Sean; Campbell, Branton J.; Satyavarapu, Kiran K. Acta Crystallographica Section A Foundations of Crystallography, Vol. 68, Issue 2 https://doi.org/10.1107/S0108767311046241	journal	January 2012
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ Coelho, Alan A. Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S1600576718000183	journal	February 2018
POWGEN: rebuild of a third-generation powder diffractometer at the Spallation Neutron Source Huq, Ashfia; Kirkham, Melanie; Peterson, Peter F. Journal of Applied Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/S160057671901121X	journal	October 2019
ID22 – the high-resolution powder-diffraction beamline at ESRF Fitch, Andrew; Dejoie, Catherine; Covacci, Ezio Journal of Synchrotron Radiation, Vol. 30, Issue 5 https://doi.org/10.1107/S1600577523004915	journal	July 2023
Incommensurate modulations of relaxor ferroelectric Ca_0.24Ba_0.76Nb₂O₆(CBN24) and Ca_0.31Ba_0.69Nb₂O₆(CBN31) Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 70, Issue 4 https://doi.org/10.1107/S2052520614011676	journal	July 2014
Octahedral tilting in the tungsten bronzes Whittle, Thomas A.; Schmid, Siegbert; Howard, Christopher J. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 71, Issue 3 https://doi.org/10.1107/S2052520615008252	journal	May 2015
Octahedral tilting in the tungsten bronzes. Addendum. Whittle, Thomas A.; Schmid, Siegbert; Howard, Christopher J. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 74, Issue 6 https://doi.org/10.1107/S2052520618015263	journal	November 2018
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN) Whittle, Thomas A.; Howard, Christopher J.; Schmid, Siegbert Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 77, Issue 6 https://doi.org/10.1107/S2052520621010301	journal	November 2021
Spontaneous strain as a determinant of thermodynamic properties for phase transitions in minerals [Spontaneous strain as a determinant of thermodynamic properties for phase transitions in minerals] Carpenter, Michael A.; Salje, Ekhard K. H.; Graeme-Barber, Ann European Journal of Mineralogy, Vol. 10, Issue 4 https://doi.org/10.1127/ejm/10/4/0621	journal	July 1998
Domains and domain walls in multiferroics Evans, Donald M.; Garcia, Vincent; Meier, Dennis Physical Sciences Reviews, Vol. 5, Issue 9 https://doi.org/10.1515/psr-2019-0067	journal	April 2020
Crystallographic Computing System JANA2006: General features Petříček, Václav; Dušek, Michal; Palatinus, Lukáš Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2014-1737	journal	January 2014
Ferroelastic phase transitions and domain structures in powders Boysen, Hans Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 8 https://doi.org/10.1524/zkri.220.8.726.67081	journal	January 2005

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Revisiting the structures and phase transitions of Ba2NaNb5O15

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References (46)

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