Vacancy-Ordered Structure of Cubic Bismuth Oxide from Simulation and Crystallographic Analysis

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A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic -Bi2O3. It is found that the intrinsic oxygen vacancies in the structure align in a coordinated manner along the 〈110〉 and 〈111〉 directions to form a defect-fluorite superstructure containing eight nonprimitive cubic cells, for a total of 80 atoms. This structure is consistent with that determined previously from neutron scattering.

Document Type: Research Article


Affiliations: Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400

Publication date: July 1, 2008

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