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Title: Charge transport by polyatomic anion diffusion in Sc2(WO 4)3
Authors: Zhou, Y.
Adams, S. 
Rao, R.P. 
Edwards, D.D.
Neiman, A.
Pestereva, N.
Issue Date: 28-Oct-2008
Citation: Zhou, Y., Adams, S., Rao, R.P., Edwards, D.D., Neiman, A., Pestereva, N. (2008-10-28). Charge transport by polyatomic anion diffusion in Sc2(WO 4)3. Chemistry of Materials 20 (20) : 6335-6345. ScholarBank@NUS Repository.
Abstract: Discussions about the nature of the charge carriers in the scandium tungstate and other isostructural tungstates and molybdates have persisted in the literature since a variety of experimental indications pointed toward trivalent cations as the mobile species. Here variations of the structure over a wide temperature range are analyzed by XRD and computational methods, demonstrating that the negative thermal expansion persists throughout the range of 11-1300 K. Over a limited temperature range (4)3. A bond valence analysis depicts possible diffusion pathways for WC4 2-, although there is no indication of a pathway for Sc3+. The hopping mechanism of tungstate ions from one equilibrium site to another one follows the instantaneous diffusion pathways. A long-range transport still requires the rare formation of WO4 2- Frenkel defects limiting the accuracy of the simulated absolute conductivity. Both MD simulations and bond valence analysis suggest WO4 2- be the mobile species, which follow the interstitialcy diffusion mechanism. Our 3-section Tubandt-type experiments qualitatively show that the transfer of W occurs in the form of a negatively charged complex. This should be the first example of polyatomic diffusion species and opens a new field in the search for new ionic conductors. © 2008 American Chemical Society.
Source Title: Chemistry of Materials
ISSN: 08974756
DOI: 10.1021/cm800466y
Appears in Collections:Staff Publications

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