Erratum: Cubic-Rhombohedral Structural Phase Transition in Na1:32Mn[Fe(CN)6]0:833.6H2O [J. Phys. Soc. Jpn. 80 (2011) 074608 ]


We reported crystal structure of the trigonal Na1.32Mn[Fe(CN)6]0.83∙3.6H2O at 200 K with the hexagonal setting (R3¯m, Space group No. 166 and Setting No. 1).1) In the analysis, however, we have chosen a wrong unit cell, i.e., aH=aC2–√ and cH=cC3–√ (subscript H and C represent hexagonal setting and pseudo-cubic setting, respectively). The unit cell is four times larger in volume than the appropriate unit cell, aH=aC/2–√ and cH=cC3–√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., g(9d)=g(9e)=0.6−g(18h), 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]0.83∙3.6H2O

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