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.
bi3nbo7-bi3yo6 system
delta-phase
bi2o3-nb2o5
conductivity
oxide-ion conductors
Neutron total scattering
Defect structure
electrolytes
computational simulations
Fluorite
delta-bi2o3
bismuth oxide
Bismuth oxide
bi2o3
Author
X. Liu
School of Biological and Chemical Sciences Queen Mary University of London
I. Abrahams
School of Biological and Chemical Sciences Queen Mary University of London
S. Hull
ISIS Facility
Stefan Norberg
Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry
M. Holdynski
Politechnika Warszawska
F. Krok
Politechnika Warszawska
Solid State Ionics
0167-2738 (ISSN)
Vol. 192 1 176-180Subject Categories (SSIF 2011)
Chemical Sciences
DOI
10.1016/j.ssi.2010.07.018