Defect structure in delta-Bi5PbY2O11.5
Artikel i vetenskaplig tidskrift, 2019

A detailed study of the defect structure in a di-substituted -Bi2O3 type phase, -Bi5PbY2O11.5, is presented. Using a combination of conventional Rietveld analysis of neutron diffraction data, reverse Monte Carlo (RMC) analysis of total neutron scattering data and ab initio molecular dynamics (MD) simulations, both average and local structures have been characterized. -Bi5PbY2O11.5 represents a model system for the highly conducting -Bi2O3 type phases, in which there is a higher nominal vacancy concentration than in the unsubstituted parent compound. Uniquely, the methodology developed in this study has afforded the opportunity to study both oxide-ion vacancy ordering as well as specific cation-cation interactions. Oxide-ion vacancies in this system have been found to show a preference for association with Pb2+ cations, with some evidence for clustering of these cations. The system shows a non-random distribution of vacancy pair alignments, with a preference for 100 ordering, the extent of which shows thermal variation. MD simulations indicate a predominance of oxide-ion jumps in the 100 direction.


Anna Borowska-Centkowska

Politechnika Warszawska

Xi Liu

Queen Mary University of London

Marcin Krynski

Politechnika Warszawska

Marzena Leszczynska

Politechnika Warszawska

Wojciech Wrobel

Politechnika Warszawska

Marcin Malys

Politechnika Warszawska

Stephen Hull

STFC Rutherford Appleton Laboratory

Stefan Norberg

Chalmers, Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Franciszek Krok

Politechnika Warszawska

Isaac Abrahams

Queen Mary University of London

RSC Advances

2046-2069 (ISSN)

Vol. 9 17 9640-9653


Oorganisk kemi

Fysikalisk kemi




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