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74149092721
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note
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-1): 3300s, 3250s, 2931w, 2868w, 1581m, 1452w, 1155m, 1064vs, 999m, 754m, 664m.
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25
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74149090126
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note
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2 with anisotropic displacement parameters for all non-hydrogen atoms. All calculations were performed on a computer with SHELXTL-PC program package.
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28
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53349146758
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Bi M.H., Li G.H., Hua J., Lin Y.J., Cao J.J., Shi Z., and Feng S.H. Eur. J. Inorg. Chem. (2008) 1035
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Feng, S.H.7
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31
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74149091390
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note
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4 powder was used as a standard (100% reflectance). The instrument was equipped with an integrating sphere. The data were converted from UV-Vis DRIS (Ultraviolet-Visible Diffuse Reflection Integral Spectrum) using the Kubelka-Munk function.
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32
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74149090475
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note
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The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerh (PBE) exchange correlation functional was used with cutoff energy of 320 eV, a Fermi smering of 0.1 eV and k-grid sampling of 3 × 3 × 2 (for 1) and 2 × 3 × 2 (for 2) in the Brillouin zones. The electronic wave functions were expanded in plane wave basis sets, and the interactions between the ionic cores and the electrons were described by the ultrasoft pseudopotential.
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33
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0037171005
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