Stoichiometric oxygen content in Nax Co O2

L. Viciu, Q. Huang, R. J. Cava

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The crystal structure and oxygen stoichiometry in two-layer Na0.74 Co O2 and Na0.38 Co O2 at room temperature are analyzed by powder neutron diffraction. Two sets of diffraction data for each sample, taken at different incident neutron wavelengths, λ=1.1968 Å and λ=1.5403 Å, are analyzed simultaneously by the Rietveld method, allowing for the independent refinement of all structural parameters. The fractional oxygen site occupancies are found to be 1.01(1) for Na0.74 Co O2 and 0.99(2) for Na0.38 Co O2, respectively. These results indicate that the oxygen content of these phases is stoichiometric to a precision of 1 to 2%, and therefore the formal cobalt oxidation state is determined solely by the sodium content. The analysis also reveals that both types of sodium ions in the structure are in off-center distorted trigonal prismatic geometry.

Original languageEnglish (US)
Article number212107
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number21
StatePublished - 2006

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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