Single crystalline and rare earth substituted La{sub 2}RuO{sub 5} investigated by x-ray diffraction and EXAFS spectroscopy
- Experimental Physics V, Center for Electronic Correlations and Magnetism, University of Augsburg, D - 86135 Augsburg (Germany)
- Resource Strategy, University of Augsburg, D - 86135 Augsburg (Germany)
- Solid State Chemistry, Martin-Luther University Halle-Wittenberg, D - 06099 Halle (Germany)
Single crystals of La{sub 2}RuO{sub 5} were obtained from a BaCl{sub 2} flux. The structure was determined by single crystal x-ray diffraction and compared to earlier x-ray and neutron powder diffraction results. The local structures of Ru and La/Ln in pure La{sub 2}RuO{sub 5} and the rare earth substituted La{sub 2-x}Ln{sub x}RuO{sub 5} (Ln=Pr, Nd, Sm, Gd, Dy) polycrystalline samples were determined from the extended x-ray absorption fine structures (EXAFS) of the K- and L{sub III}-edges of Ru, La, and Ln, respectively. A four shell model was developed to reduce the number of refinable parameters in the fit of the EXAFS spectra. The distribution of the Ln-ions in the layered crystal structure was determined by a comparison of the coordination spheres obtained from the Ln-edges with the unsubstituted La{sub 2}RuO{sub 5}. Interatomic distances were compared to the values obtained from the single crystal diffraction and were found to agree very well. - Graphical abstract: The crystal structure of La{sub 2-x}Ln{sub x}RuO{sub 5} (Ln=Pr, Nd, Sm, Gd, Dy) is shown viewed along the c-axis. The alternating stacking of LaRuO{sub 4} and LnO layers leads to the formation of zig-zag layers of corner sharing RuO{sub 6} octahedra. The La sites in the LaRuO{sub 4} layers are represented by light blue spheres, while the La/Ln sites in the LnO layers are colored dark blue. EXAFS investigations reveal a cationic ordering with roughly 65% of the substituting Ln ions occupying the LnO layers. Highlights: Black-Right-Pointing-Pointer Structure determination of La{sub 2}RuO{sub 5} by single crystal x-ray diffraction. Black-Right-Pointing-Pointer Ru-K EXAFS investigations of La{sub 2-x}Ln{sub x}RuO{sub 5} powder samples. Black-Right-Pointing-Pointer EXAFS of La and Ln in La{sub 2-x}Ln{sub x}RuO{sub 5} powder samples using K- and L{sub III}-absorption edges. Black-Right-Pointing-Pointer Good agreement of EXAFS results and crystal structure data despite low symmetry space group. Black-Right-Pointing-Pointer Observed partial cationic ordering of the inserted Ln on the two La sites.
- OSTI ID:
- 22012083
- Journal Information:
- Journal of Solid State Chemistry, Vol. . 188; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
ABSORPTION SPECTROSCOPY
CRYSTAL STRUCTURE
DISTRIBUTION
FINE STRUCTURE
INTERATOMIC DISTANCES
LAYERS
MONOCRYSTALS
NEUTRON DIFFRACTION
PEROVSKITE
POLYCRYSTALS
POWDERS
RARE EARTHS
SPACE GROUPS
SPECTRA
SYMMETRY
X RADIATION
X-RAY DIFFRACTION
X-RAY SPECTROSCOPY