A Combined Total Scattering and Simulation Approach to Analyzing Defect Structure in Bi3YO6
Journal article, 2010

The defect structure and electrical properties of the fast oxide ion-conducting solid electrolyte delta-Bi3YO6 have been studied using a combination of total neutron scattering analysis, energy minimization methods, and AC impedance spectroscopy. Conventional structural analysis using the Rietveld method reveals the oxide ions to be distributed over three crystallographic sites at room temperature, with a small change in this distribution at 800 degrees C. Analysis of short-range correlations using a total neutron scattering approach yields information on Bi and Y coordination environments. Careful analysis of the angular distribution functions derived from reverse Monte Carlo modeling of the total scattering data reveals physical evidence for a predominance of < 110 > vacancy ordering in this system. This ordering is confirmed as the lowest energy configuration in parallel energy minimization simulations.

bismuth oxide

system bi2o3-y2o3




oxide-ion conductors





computational simulations


I. Abrahams

Queen Mary University of London

X. Liu

Queen Mary University of London

S. Hull

STFC Rutherford Appleton Laboratory

Stefan Norberg

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

F. Krok

Warsaw University of Technology

A. Kozanecka-Szmigiel

Warsaw University of Technology

M. S. Islam

University of Bath

S. J. Stokes

University of Bath

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 22 15 4435-4445

Subject Categories

Chemical Sciences



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