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Title: From fluorite to pyrochlore: Characterisation of local and average structure of neodymium zirconate, Nd{sub 2}Zr{sub 2}O{sub 7}

The structural characterisation of Nd{sub 2}Zr{sub 2}O{sub 7} prepared via a precursor route was performed using a combination of local and average structure probes (neutron total scattering, X-ray and neutron diffraction). We present the first total scattering and reverse Monte Carlo (RMC) modelling study of Nd{sub 2}Zr{sub 2}O{sub 7}, which provides compelling evidence for the adoption of a disordered fluorite-type structure by Nd{sub 2}Zr{sub 2}O{sub 7} prepared by a low-temperature precursor route. Annealing the material at high temperatures leads to a transformation to a pyrochlore-type structure; however, Rietveld refinement using powder neutron diffraction data shows that the oxygen sublattice retains a degree of disorder. - Graphical abstract: Display Omitted - Highlights: • The first total scattering and RMC modelling study of Nd{sub 2}Zr{sub 2}O{sub 7}. • Demonstration that the synthetic route influences the crystal structure adopted. • Insight into the importance of total scattering in studies of complex superstructures, especially for nano-sized materials.
Authors:
 [1] ;  [2] ;  [1]
  1. Department of Chemistry, Durham University, South Road, Durham DH1 3LE (United Kingdom)
  2. ISIS Facility, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX (United Kingdom)
Publication Date:
OSTI Identifier:
22274066
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 205; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANNEALING; CRYSTAL STRUCTURE; FLUORITE; MONTE CARLO METHOD; NANOSTRUCTURES; NEODYMIUM; NEODYMIUM COMPOUNDS; NEUTRON DIFFRACTION; NEUTRONS; POWDERS; PYROCHLORE; SIMULATION; X-RAY DIFFRACTION; ZIRCONATES