Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis
- Department of Materials Science and Engineering, Rhines Hall, Gainesville, FL 32611 (United States)
A systematic crystallographic analysis of the <110> and <111> vacancy-ordered structure of cubic delta-Bi{sub 2}O{sub 3} obtained from electronic-structure calculations is presented. The ordering of vacancies leads to a doubling of the unit-cell that results in a 2x2x2 fluorite super-structure, with an associated reduction in its space group symmetry from Fm3-barm to Fm3-bar. 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. - Graphical abstract: 1/8 of a 2x2x2 delta-Bi{sub 2}O{sub 3} superstructure having Fm3-bar space group. Every oxygen (black) has three possible positions, only one of which is filled either by O1 (red) or O{sub 2} (blue).
- OSTI ID:
- 21370402
- Journal Information:
- Journal of Solid State Chemistry, Vol. 182, Issue 5; Other Information: DOI: 10.1016/j.jssc.2009.02.019; PII: S0022-4596(09)00065-6; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BISMUTH OXIDES
BOND LENGTHS
CRYSTALLOGRAPHY
DENSITY FUNCTIONAL METHOD
ELECTROLYTES
ELECTRONIC STRUCTURE
SOLID OXIDE FUEL CELLS
SPACE GROUPS
VACANCIES
BISMUTH COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DIMENSIONS
DIRECT ENERGY CONVERTERS
ELECTROCHEMICAL CELLS
FUEL CELLS
HIGH-TEMPERATURE FUEL CELLS
LENGTH
OXIDES
OXYGEN COMPOUNDS
POINT DEFECTS
SOLID ELECTROLYTE FUEL CELLS
SYMMETRY GROUPS
VARIATIONAL METHODS