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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 δ‐Bi 2 O 3 . 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.
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Aidhy et al. (2008) studied this question.
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