A neutron total scattering study of defect structure in Bi3Nb0.5Y0.5O6.5
Artikel i vetenskaplig tidskrift, 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.

conductivity

Bismuth oxide

oxide-ion conductors

Defect structure

bismuth oxide

Neutron total scattering

electrolytes

delta-phase

Fluorite

bi3nbo7-bi3yo6 system

delta-bi2o3

bi2o3

computational simulations

bi2o3-nb2o5

Författare

X. Liu

Queen Mary University of London

I. Abrahams

Queen Mary University of London

S. Hull

ISIS Facility

Stefan Norberg

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

M. Holdynski

Politechnika Warszawska

F. Krok

Politechnika Warszawska

Solid State Ionics

0167-2738 (ISSN)

Vol. 192 176-180

Ämneskategorier

Kemi

DOI

10.1016/j.ssi.2010.07.018