A neutron total scattering study of defect structure in Bi3Nb0.5Y0.5O6.5

• 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 vacancy ordering in this system.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

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

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)