New insights into phase distribution, phase composition and disorder in Y2(Zr,Sn)2O7 ceramics from NMR spectroscopy

Physical Chemistry Chemical Physics : PCCP
Sharon E AshbrookKarl R Whittle

Abstract

A combination of (89)Y and (119)Sn NMR spectroscopy and DFT calculations are used to investigate phase evolution, local structure and disorder in Y2Zr2-xSnxO7 ceramics, where a phase change is predicted, from pyrochlore to defect fluorite, with increasing Zr content. The ability of NMR to effectively probe materials that exhibit positional and compositional disorder provides insight into the atomic-scale structure in both ordered and disordered phases and, by exploiting the quantitative nature of the technique, we are able to determine detailed information on the composition of the phase(s) present and the average coordination number (and next-nearest neighbour environment) of the cations. In contrast to previous studies, a more complex picture of the phase variation with composition emerges, with single-phase pyrochlore found only for the Sn end member, and a single defect fluorite phase only for x = 0 to 0.6. A broad two-phase region is observed, from x = 1.8 to 0.8, but the two phases present have very different composition, with a maximum of 13% Zr incorporated into the pyrochlore phase, whereas the composition of the defect fluorite phase varies throughout. Preferential ordering of the anion vacancies in the defect fluorit...Continue Reading

References

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May 26, 2006·The Journal of Physical Chemistry. B·Sharon E AshbrookIan Farnan
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Feb 14, 2013·Accounts of Chemical Research·Sharon E Ashbrook, Daniel M Dawson

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Citations

Oct 11, 2016·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Arantxa FernandesSharon E Ashbrook
Jan 13, 2018·Annual Review of Analytical Chemistry·Sharon E AshbrookKaren E Johnston
Dec 12, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Jamal DabachiChristophe Legein
Sep 28, 2017·Scientific Reports·Laura MartelJoseph Somers
Aug 10, 2021·Nature Reviews. Methods Primers·Bernd ReifMei Hong

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