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Modulated crystal structure of layered cobaltate $$alpha$$'-Na$$_{x}$$CoO$$_{2}$$ (${it x}$ $$sim$$ 0.75)

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

The crystal structure of a polycrystalline sample of $$alpha$$'(O1)-type Na$$_{x}$$CoO$$_{2}$$ (${it x}$ $$sim$$ 0.75) has been determined by means of the (3+1)-dimensional superspace group approach using powder neutron diffraction. The structural parameters were refined with a superspace group of ${it C}$2/${it m}$(${it p}$0${it q}$)00. The positional modulation of Na atoms along the ${it a}$-axis is most significant; the ${it x}$ coordinate approaches +0.18 at ${it x}$ $$sim$$ 0.32, while it is negatively shifted to -0.18 at ${it x}$ $$sim$$ 0.68. For both extreme cases, the ${it x}$ position of Na atoms is deviated $$sim$$ 0.9 ${AA}$ from (0,1/2, 1/2), nearly touching neighboring.

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