A judicious combination of molecular dynamics simulations, electronic-structure calculations, and crystallographic analysis is used to fully characterize the structure of cubic δ-Bi 2O 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.
All Science Journal Classification (ASJC) codes
- Ceramics and Composites
- Materials Chemistry