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Combinatorial-topological modeling of the cluster self-assembly of zeolite crystal structures: computer search for molecular templates for new zeolite ISC-2

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Abstract

The combinatorial-topological modeling of 3D periodic packings of layers composed of T12 polyhedral clusters (t-hpr tiles in the form of hexagonal prisms) was carried out. The T12 clusters are among the most abundant units in the crystal structures of zeolites. The layers were produced by decoration of the vertices of the square and hexagonal (graphite-like) nets with T12 clusters. All combinatorially possible patterns of 3D frameworks, which were constructed based on packings of decorated square nets, correspond to known zeolite structures: CHA (mineral chabazite, Ca6(H2O)40Al12Si24O72), AEI (AlPO-18, Al24P24O96), SAV ((C18H42N6)2(H2O)7Mg5Al19P24O96), and KFI (Na30(H2O)98Al30Si66O192). The modeling using the same scheme and a decorated hexagonal net gave rise to the frameworks of three known zeolites, GME (gmelinite, (Ca,Na)4(H2O)24Al8Si16O48), AFX (SAPO-56, H3Al23Si5P20O96), and AFT (AlPO-52, Al36P36O144), as well as of one previously unknown hypothetical zeolite ISC-2 with the unit cell parameters a = 13.90 Å, c = 30.00 Å, V = 5019.7 Å3, sp. gr. \(P\bar 6m2\). Zeolite ISC-2 contains a cavity with a new t-isc-2 topology [421.62.815], which is responsible for its unique framework. An analysis of the specially created database of topological types of molecules (TTM collection) containing geometric and topological characteristics of more than 300000 different molecules suggested an organic structure-directing agent, which stabilizes the t-isc-2 cavity and which can be used for the synthesis of ISC-2.

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Authors and Affiliations

  1. I. V. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, 2 nab. Makarova, 199034, St.-Petersburg, Russian Federation

    V. Ya. Shevchenko

  2. Samara Center for Theoretical Materials Science, Samara State University, 1 ul. Akad. Pavlova, 443011, Samara, Russian Federation

    A. A. Golov, V. A. Blatov & G. D. Ilyushin

  3. A. V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, 59 Leninskii prosp., 119333, Moscow, Russian Federation

    G. D. Ilyushin

Authors
  1. V. Ya. Shevchenko
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  2. A. A. Golov
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  3. V. A. Blatov
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  4. G. D. Ilyushin
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Correspondence to V. Ya. Shevchenko.

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Dedicated to Academician of the Russian Academy of Sciences N.S. Zefirov on the occasion of his 80th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 0029—0039, January, 2016.

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Shevchenko, V.Y., Golov, A.A., Blatov, V.A. et al. Combinatorial-topological modeling of the cluster self-assembly of zeolite crystal structures: computer search for molecular templates for new zeolite ISC-2. Russ Chem Bull 65, 29–39 (2016). https://doi.org/10.1007/s11172-016-1261-y

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  • DOI: https://doi.org/10.1007/s11172-016-1261-y

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