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Title: Local Structure of Proton-Conducting Lanthanum Tungstate La28-xW4+xO54+δ: a Combined Density Functional Theory and Pair Distribution Function Study

Lanthanum tungstate (La28–xW4+xO54+δ) is a good proton conductor and exhibits a complex fluorite-type structure. To gain further understanding of the short-range order in the structure we correlate the optimized configurations obtained by density functional theory (DFT) with the experimental atomic pair distribution function analysis (PDF) of time-of-flight neutron and synchrotron X-ray data, collected at room temperature. The local atomic arrangements cannot be described by means of any average symmetric structure. Tungsten forms WO6 octahedra in alternating directions, La1 is mainly 8-fold coordinated in relatively symmetric cubes, and La2 is coordinated with 6 or 7 oxygens in heavily distorted cubes. Both DFT and PDF confirm that the excess tungsten (x) is incorporated in La2 (1/4, 1/4, 1/4) sites in the La27W5O55.5 composition. This additional tungsten can be considered as a donor self-dopant in the material and has implications to the conducting properties and the defect structure.
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Publication Date:
OSTI Identifier:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemistry of Materials; Journal Volume: 25; Journal Issue: (11) ; 06, 2013
American Chemical Society (ACS)
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Org:
Country of Publication:
United States