Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis

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

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11 Scopus citations

Abstract

A systematic crystallographic analysis of the 〈110〉 and 〈111〉 vacancy-ordered structure of cubic δ-Bi2O3 obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2×2×2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm over(3, -) m to Fm over(3, -). The Bi atoms present inside the 〈111〉 vacancy-ordered oxygen sublattice have equal Bi-O bond lengths, whereas, those present inside the 〈110〉 vacancy-ordered oxygen sublattice have three different pairs of Bi-O bond lengths. The specific ionic displacements and electronic charge configurations also depend on the nature of vacancy ordering in the oxygen sub-lattice.

Original languageEnglish (US)
Pages (from-to)1222-1228
Number of pages7
JournalJournal of Solid State Chemistry
Volume182
Issue number5
DOIs
StatePublished - May 1 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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