A neutron total scattering study of defect structure in Bi3Nb0.5Y0.5O6.5
Journal article, 2011
The defect structure of the title compound has been analyzed by reverse Monte Carlo (RMC) modeling of neutron total scattering data. The composition exhibits both diffuse scattering and weak superlattice ordering of the cubic fluorite subcell in neutron diffraction patterns. Combined Rietveld analysis of X-ray and neutron data at room temperature reveals oxide ion scattering on three crystallographic sites. Analysis of the RMC model reveals Bi coordination numbers consistent with stereochemical activity of the Bi 6 s(2) lone pair electrons. Integration of the O-M-O angular distribution function gives an angular ratio consistent with predominantly < 110 > vacancy ordering in this system.
bi2o3-nb2o5
Fluorite
conductivity
bismuth oxide
delta-bi2o3
electrolytes
Bismuth oxide
Neutron total scattering
Defect structure
oxide-ion conductors
computational simulations
bi3nbo7-bi3yo6 system
delta-phase
bi2o3
Author
X. Liu
Queen Mary University of London
I. Abrahams
Queen Mary University of London
S. Hull
STFC Rutherford Appleton Laboratory
Stefan Norberg
Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry
M. Holdynski
Warsaw University of Technology
F. Krok
Warsaw University of Technology
Solid State Ionics
0167-2738 (ISSN)
Vol. 192 1 176-180Subject Categories
Chemical Sciences
DOI
10.1016/j.ssi.2010.07.018