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Incommensurately modulated crystal structure of $$alpha$$'(O'3)-type sodium cobalt oxide Na$$_{x}$$CoO$$_{2}$$ (${it x}$ $$sim$$ 0.78)

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

Crystal structure of $$alpha$$'(O'3)-type layered sodium cobalt oxide Na$$_{x}$$CoO$$_{2}$$ (${it x}$ $$sim$$ 0.78) was analyzed using the (3+1)-dimensional superspace approach to the neutron diffraction data. The crystal structure is described based on the superspace group ${it C}$2 = ${it m}$(${it p}$0${it q}$)00, wherein the positions of Na atoms are most significantly modulated in the monoclinic ${it a}$-direction to form an ordered arrangement. Such a positional modulation causes a quasi-periodic shift of Na atoms from the centers of the NaO$$_{6}$$ polyhedra between undulated CoO$$_{2}$$ sheets, changing the form of the NaO$$_{6}$$ polyhedron from an octahedral coordination (O) to a trigonal prismatic one (P). Where the Na atoms are most significantly shifted, the neighboring Na atoms are located at almost touching distances and yielding Na-deficient sites. As a result, a typical sequence of NaO$$_{6}$$ octahedra with -O-O-O-P-$${it V}$$$$_{mathrm Na}$$-P- along the a-axis is realized.

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Category:Chemistry, Multidisciplinary

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