Erratum: “Cubic-Rhombohedral Structural Phase Transition in Na1.32Mn[Fe(CN)6]0.83 ∙ 3.6H2O” [J. Phys. Soc. Jpn. 80, 074608 (2011)

Abstract

3 p . We have re-analyzed the same X-ray power diffraction pattern with use of Rietan-FP program.2) Na+ is put between the Fe and Mn along c-axis (6c). C, N, and the ligand oxygens (Ol) are put on the edge (18h) on the nanocube. The zeolite oxygen (Oz) is put at the face centered position (9d and 9e) of the nanocube. The occupancies (g) for Fe, Mn, Na, C, and N are fixed as the chemical composition. For oxygens, a liner constraint between gs, i.e., gð9dÞ 1⁄4 gð9eÞ 1⁄4 0:6 gð18hÞ, is adopted, so that the oxygen content coincides the chemical composition. The obtained results are listed in Table I. Figure 1 shows crystal structure of the trigonal Na1.32Mn[Fe(CN)6]0.8313.6H2O. Let us compare the magnitude and direction of the Na displacements from the central position of the nanocube. In the previous analysis,1) the Na displacement was 1.69(4) and 0.22(4) A toward the Fe site for 6c and 18h sites, respectively. In the present analysis, the Na displacement [1⁄4 0:14ð4ÞA] toward the same direction is confirmed. The different magnitude may be ascribed to the different structural model: Oz is put at the face centered position in the present model while their positions were adjusted in the previous model. Thus, the previous conclusion “cubic-trigonal phase transition is regarded as an order–disorder transition of the Na ions” is supported by the correct structural analysis.