Vacancy-ordered structure of cubic bismuth oxide from simulation and crystallographic analysis

Dilpuneet S. Aidhy, Juan C. Nino, Susan B. Sinnott, Eric D. Wachsman, Simon R. Phillpotw

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2349-2356
Number of pages8
JournalJournal of the American Ceramic Society
Volume91
Issue number7
DOIs
StatePublished - Jul 1 2008

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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