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Tungsten bronze barium neodymium titanate (Ba6–3nNd8+2nTi18O54): an intrinsic nanostructured material and its defect distribution

DOI: 10.1021/acs.inorgchem.5b02594 DOI Help

Authors: Feridoon Azough (University of Manchester) , Robert Cernik (University of Manchester/UMIST) , Bernhard Schaffer (SciTech Daresbury) , Demie Kepaptsoglou (SciTech Daresbury) , Quentin Mathieu Ramasse (SciTech Daresbury) , Marco Bigatti (University of Glasgow) , Amir Ali (University of Glasgow) , Ian Maclaren (University of Glasgow) , Juri Barthel (RWTH Aachen University) , Marco Molinari (University of Glasgow) , Jakub Dominik Baran (University of Glasgow) , Stephen Charles Parker (University of Glasgow) , Robert Freer (University of Manchester)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganic Chemistry

State: Published (Approved)
Published: March 2016

Abstract: We investigated the structure of the tungsten bronze barium neodymium titanates Ba6–3nNd8+2nTi18O54, which are exploited as microwave dielectric ceramics. They form a complex nanostructure, which resembles a nanofilm with stacking layers of ∼12 Å thickness. The synthesized samples of Ba6–3nNd8+2nTi18O54 (n = 0, 0.3, 0.4, 0.5) are characterized by pentagonal and tetragonal columns, where the A cations are distributed in three symmetrically inequivalent sites. Synchrotron X-ray diffraction and electron energy loss spectroscopy allowed for quantitative analysis of the site occupancy, which determines the defect distribution. This is corroborated by density functional theory calculations. Pentagonal columns are dominated by Ba, and tetragonal columns are dominated by Nd, although specific Nd sites exhibit significant concentrations of Ba. The data indicated significant elongation of the Ba columns in the pentagonal positions and of the Nd columns in tetragonal positions involving a zigzag arrangement of atoms along the b lattice direction. We found that the preferred Ba substitution occurs at Nd[3]/[4] followed by Nd[2] and Nd[1]/[5] sites, which is significantly different to that proposed in earlier studies. Our results on the Ba6–3nNd8+2nTi18O54 “perovskite” superstructure and its defect distribution are particularly valuable in those applications where the optimization of material properties of oxides is imperative; these include not only microwave ceramics but also thermoelectric materials, where the nanostructure and the distribution of the dopants will reduce the thermal conductivity.

Journal Keywords: Chemical structure; Physical and chemical processes; Insulators; Lattices; Space group

Subject Areas: Materials, Chemistry

Instruments: I11-High Resolution Powder Diffraction

Added On: 30/03/2016 11:22

Discipline Tags:

Quantum Materials Ceramics Molecular Complexes Energy Materials Chemistry Materials Science Thermoelectrics Inorganic Chemistry

Technical Tags:

Diffraction X-ray Powder Diffraction