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Modulated crystal structure and physical properties of $$alpha$$'-Na$$_{x}$$CoO$$_{2}$$

Miyazaki, Yuzuru*; Yubuta, Kunio*; Igawa, Naoki 

The crystal structure of polycrystalline samples of $$alpha$$'-Na$$_{x}$$CoO$$_{2}$$ (O1-type) has been determined by means of the (3+1)-dimensional superspace group approach using neutron diffraction data. The precise structural modulation including an undulated arrangement of the CoO$$_{2}$$ conduction sheets has been revealed. Due to the cooperative shift of the Na atoms in the crystallographic a-axis, the coordination polyhedron of NaO$$_{6}$$ changes from prismatic to octahedral site by site. A large positive Seebeck coefficient and a reasonably low electrical resistivity imply that the compound exhibits better thermoelectric performance than that of the $$gamma$$-NaxCoO$$_{2}$$ (P2-type) phase at lower temperatures below 300 K.

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