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The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

DOI: 10.1021/ja101860r DOI Help

Authors: Karen E. Johnston (University of St Andrews) , Chiu C. Tang (Diamond Light Source) , Julia E. Parker (Diamond Light Source) , Kevin S. Knight (ISIS) , Philip Lightfoot (University of St Andrews) , Sharon E. Ashbrook (University of St Andrews)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of The American Chemical Society , VOL 132 (25) , PAGES 8732-8746

State: Published (Approved)
Published: June 2010

Abstract: A polar phase of NaNbO3 has been successfully synthesized using sol-gel techniques. Detailed characterization of this phase has been undertaken using high-resolution powder diffraction (X-ray and neutron) and Na-23 multiple-quantum (MO) MAS NMR, supported by second harmonic generation measurements and density functional theory calculations. Samples of NaNbO3 were also synthesized using conventional solid-state methods and were observed to routinely comprise of a mixture of two different polymorphs of NaNbO3, namely, the well-known orthorhombic phase (space group Pbcm) and the current polar phase, the relative quantities of which vary considerably depending upon precise reaction conditions. Our studies show that each of these two polymorphs of NaNbO3 contains two crystallographically distinct Na sites. This is consistent with assignment of the polar phase to the orthorhombic space group P2(1)ma, although peak broadenings in the diffraction data suggest a subtle monoclinic distortion. Using carefully monitored molten salt techniques, it was possible to eradicate the polar polymorph and synthesize the pure Pbcm phase.

Subject Areas: Chemistry


Instruments: I11-High Resolution Powder Diffraction