Structure of δ

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• 作者：Dilpuneet S. Aidhy ; Susan B. Sinnott ; Eric D. Wachsman ; Simon R. Phillpot ; Juan C. Nino
• 关键词：Density functional theory ; SOFC electrolyte ; Crystallography ; Ordering of vacancies
• 刊名：Journal of Solid State Chemistry
• 出版年：2009
• 出版时间：May 2009
• 年：2009
• 卷：182
• 期：5
• 页码：1222-1228
• 全文大小：1020 K

文摘

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 to . 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.