Structural complexity of polimorphs of calcium carbonate and its crystalline hydrates

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Marco E. Ciriotti
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Structural complexity of polimorphs of calcium carbonate and its crystalline hydrates

Messaggio da Marco E. Ciriotti » dom 04 set, 2022 11:24

Referenza:
▪ Banaru, D.A., Banaru, A.M., Aksenov, S.M. (2022): Structural complexity of polimorphs of calcium carbonate and its crystalline hydrates. Journal of Structural Chemistry, 63, 1291-1303.

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 CNcrit ′ 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.

NdR: Lavoro interessante. Grazie Sergey!
Marco E. Ciriotti

«Things are interesting only in so far as they relate themselves to other things»

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