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Crystal Structure and Elementary Properties of NaxCoO2 (x = 0.32, 0.5, 0.6, 0.75, and 0.92) in the Three-Layer NaCoO2 Family

L. Viciu·J. W. G. Bos·H. W. Zandbergen·Q. Huang·M. L. Foo·S. Ishiwata·A. P. Ramirez·M. Lee·N. P. Ong·R. J. Cava
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Abstract

The crystal structures of the NaxCoO2 phases based on three-layer NaCoO2, with x=0.32, x=0.51, x=0.60, x=0.75 and x=0.92, determined by powder neutron diffraction, are reported. The structures have triangular CoO2 layers interleaved by sodium ions, and evolve with variation in Na content in a more complex way than has been observed in the two-layer NaxCoO2 system. The highest and lowest Na containing phases studied (x=0.92 and x=0.32) are trigonal, with three CoO2 layers per cell and octahedral Na ion coordination. The intermediate compositions have monoclinic structures. The x=0.75 compound has one CoO2 layer per cell, with Na in octahedral coordination and an incommensurate superlattice. The x=0.6 and x=0.5 phases are also single-layer, but the Na is found in trigonal prismatic coordination. The magnetic behavior of the phases is similar to that observed in the two-layer system. Both the susceptibility and the electronic contribution to the specific heat are largest for x=0.6.

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L. Viciu, J. W. G. Bos, H. W. Zandbergen, Q. Huang, M. L. Foo, S. Ishiwata, A. P. Ramirez, M. Lee, N. P. Ong, R. J. Cava. 2006-01-25. Crystal Structure and Elementary Properties of NaxCoO2 (x = 0.32, 0.5, 0.6, 0.75, and 0.92) in the Three-Layer NaCoO2 Family. https://doi.org/10.1103/physrevb.73.174104

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