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Structure Analysis of Intercalated Zirconium Phosphate Using Molecular Simulation
Author(s) -
Čapková Pavla,
Beneš Ludvi´k,
Melánová Klára,
Schenk Henk
Publication year - 1998
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889898006773
Subject(s) - zirconium , stacking , crystallography , diffraction , zirconium phosphate , crystal structure , materials science , molecule , x ray crystallography , molecular dynamics , crystal (programming language) , phosphate , chemistry , computational chemistry , organic chemistry , physics , metallurgy , programming language , computer science , optics
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.