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Title: Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis

Abstract

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).

Authors:
; ; ;  [1]
  1. Department of Materials Science and Engineering, Rhines Hall, Gainesville, FL 32611 (United States)
Publication Date:
OSTI Identifier:
21370402
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 182; Journal 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.; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 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

Citation Formats

Aidhy, Dilpuneet S, Sinnott, Susan B, Wachsman, Eric D, Phillpot, Simon R, and Nino, Juan C., E-mail: jnino@mse.ufl.ed. Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis. United States: N. p., 2009. Web. doi:10.1016/j.jssc.2009.02.019.
Aidhy, Dilpuneet S, Sinnott, Susan B, Wachsman, Eric D, Phillpot, Simon R, & Nino, Juan C., E-mail: jnino@mse.ufl.ed. Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis. United States. https://doi.org/10.1016/j.jssc.2009.02.019
Aidhy, Dilpuneet S, Sinnott, Susan B, Wachsman, Eric D, Phillpot, Simon R, and Nino, Juan C., E-mail: jnino@mse.ufl.ed. 2009. "Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis". United States. https://doi.org/10.1016/j.jssc.2009.02.019.
@article{osti_21370402,
title = {Structure of delta-Bi{sub 2}O{sub 3} from density functional theory: A systematic crystallographic analysis},
author = {Aidhy, Dilpuneet S and Sinnott, Susan B and Wachsman, Eric D and Phillpot, Simon R and Nino, Juan C., E-mail: jnino@mse.ufl.ed},
abstractNote = {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).},
doi = {10.1016/j.jssc.2009.02.019},
url = {https://www.osti.gov/biblio/21370402}, journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 5,
volume = 182,
place = {United States},
year = {Fri May 15 00:00:00 EDT 2009},
month = {Fri May 15 00:00:00 EDT 2009}
}