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An XRPDab-initiostructural determination of La2RuO5

Authors
Journal
Journal of Solid State Chemistry
0022-4596
Publisher
Elsevier
Publication Date
Volume
170
Issue
2
Identifiers
DOI: 10.1016/s0022-4596(02)00088-9
Keywords
  • Crystal Structure
  • Lanthanum Ruthenate
  • Layered Compounds

Abstract

Abstract The crystal structure of a new oxide, La 2RuO 5, was determined ab initio using conventional laboratory X-ray powder diffraction. Combining X-ray and electron diffraction techniques, we found that the new phase crystallized in the monoclinic system with the space group P2 1 /c (SG no.14) and the cell parameters a=9.1878(2) Å, b=5.8313(2) Å, c=7.9575(2) Å and β=100.773(2)° ( V=418.8 Å 3, Z=4). The structural determination with the Patterson method and Fourier difference syntheses and the final Rietveld refinement were performed by means of the JANA2000 program. The structure is built up from the regular stacking of a two octahedra thick [LaRuO 4] ∞ zigzag perovskite slab and an original ∼3.4 Å thick [LaO] ∞ slab which constitutes the key feature of this new structure.

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