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- W2056575772 abstract "Molecular simulation supported by X-ray diffraction and IR spectroscopy has been used to analyse the structure of α-zirconium phosphate intercalated by ethanol, Zr(HPO 4 ) 2 .2C 2 H 5 OH. Molecular-mechanics simulations using the Crystal Packer module in the Cerius 2 modelling environment revealed the crystal packing in the interlayer, i.e. the positions of ethanol with respect to the Zr(HPO 4 ) 2 layers and the layer stacking in the intercalated structure. The average interlayer distance d ,=,14.03 (13) Å obtained by modelling is in agreement with the experimental d value of 14.05 (4) Å obtained from the X-ray diffraction analysis. The disorder in the Zr(HPO 4 ) 2 .2C 2 H 5 OH structure found by molecular simulation has been confirmed by the character of the X-ray diffraction pattern." @default.
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- W2056575772 date "1998-12-01" @default.
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- W2056575772 title "Structure Analysis of Intercalated Zirconium Phosphate Using Molecular Simulation" @default.
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- W2056575772 doi "https://doi.org/10.1107/s0021889898006773" @default.
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