Structures of incommensurate and commensurate composite crystals NaxCuO2 (x=1.58, 1.6, 1.62).

NaxCuO2 (x approximately 1.6) has been synthesized for different compositions x, resulting in both commensurate and incommensurate composite crystals. The crystal structures are reported for two incommensurate compounds (x=1.58 and 1.62) determined by Rietveld refinements against X-ray powder diffraction data. The incommensurate compounds and commensurate Na8Cu5O10 (x=1.6) are found to possess similar structures, with valence fluctuations of Cu2+/Cu3+ as the origin of the modulations of the CuO2 subsystems; the displacive modulations of Na being defined by the closest Na-O contacts between the subsystems. A comparison of the structure models obtained from single-crystal X-ray diffraction, synchrotron-radiation X-ray powder diffraction and X-ray powder diffraction with Cu Kalpha1 radiation indicates that single-crystal X-ray diffraction is by far the most accurate method, while powder diffraction with radiation from an X-ray tube provides the least accurate structure model.