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Visualizing oxygen anion transport pathways in NdBaCo2O5+δ by in situ neutron diffraction

Journal Article · · Journal of Materials Chemistry. A
DOI:https://doi.org/10.1039/c3ta01308a· OSTI ID:1143576
 [1];  [2];  [2];  [2];  [3];  [3];  [3];  [4]
  1. Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemical Engineering
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
  3. Univ. of Houston, TX (United States). Dept. of Chemistry
  4. Univ. of Virginia, Charlottesville, VA (United States). Dept. of Chemical Engineering; Lehigh Univ., Bethlehem, PA (United States). Dept. of Chemical Engineering
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We characterized the layered perovskite NdBaCo2O5+δ (NBCO) using neutron powder diffraction under in situ conditions from 577–852 °C and in 10-1 to 10-4 atm oxygen. The best fit to the data was obtained in the tetragonal (P4/mmm) space group. No oxygen atom vacancy ordering was observed that warranted a lowering of the symmetry to orthorhombic (Pmmm). Two P4/mmm structural models were investigated: Model 1 (no split sites) and Model 2 (split Nd and O2 sites). Furthermore, transport of oxygen through the material via the vacancy hopping mechanism will likely involve the nearest-neighbor oxygen atom sites in the Nd layer. Total oxygen stoichiometry values were in the range 5.51 ≤ δ ≤ 5.11. The tetragonal lattice parameters increased with temperature as expected. But, the a-axis expands while the c-axis contracts with decreasing pO2 at a given temperature due to increasing vacancy concentration in the Nd layer.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1143576
Journal Information:
Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 9 Vol. 1; ISSN JMCAET; ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY