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STRUCTURAL COMPLEXITY OF POLYMORPHS OF CALCIUM CARBONATE AND ITS CRYSTALLINE HYDRATES

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Abstract

The information content per contact in the net of contacts and in the critical net of structural units of CaCO3 crystal modifications and CaCO3 crystalline hydrates is calculated. Critical coordination numbers CNcrit and \(\text{CN}'_{\text{crit}}\) are determined by analysing the solid angles of Voronoi–Dirichlet polyhedra (VDPs) constructed for the center of mass of each structural unit. The following topological types are determined for all critical nets: pcu (primitive cubic packing) for calcite, postaragonite, sra (SrAl2) for aragonite, pts (PtS) for vaterite, qtz (α- and β-quartz) for monohydrocalcite. In all structures, except for ikaite, the number of symmetrically independent contacts in the critical net coincides with its exact lower boundary. Thus, this rule of economy holds true not only in molecular crystals but also in other island structures.

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Funding

This work was partially funded by the Russian Science Foundation, grant No. 20-77-10065 (topological analysis).

The information indices were calculated by D. A. Banaru within the State Assignment for Vernadsky Institute of Geochemistry and Analytical Chemistry of RAS.

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Authors and Affiliations

  1. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow, Russia

    D. A. Banaru

  2. Lomonosov Moscow State University, Moscow, Russia

    A. M. Banaru

  3. Kola Federal Research Center, Russian Academy of Sciences, Apatity, Russia

    A. M. Banaru & S. M. M. Aksenov

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  1. D. A. Banaru
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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 8, 96300.https://doi.org/10.26902/JSC_id96300

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Banaru, D.A., Banaru, A.M. & Aksenov, S.M. STRUCTURAL COMPLEXITY OF POLYMORPHS OF CALCIUM CARBONATE AND ITS CRYSTALLINE HYDRATES. J Struct Chem 63, 1291–1303 (2022). https://doi.org/10.1134/S0022476622080108

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