کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1329313 978904 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Structure of δ-Bi2O3 from density functional theory: A systematic crystallographic analysis
چکیده انگلیسی

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 Fm3¯m to Fm3¯. 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.

1/8 of a 2×2×2 δ-Bi2O3 superstructure having Fm3¯ space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O2 (blue).Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 182, Issue 5, May 2009, Pages 1222–1228
نویسندگان
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