Carbonates of alkaline earth metals: Impact of the cation size on strengths of interionic interactions and polymorphic preferences

Dem'yanov, P.I.; Polestshuk, P.M.

Авторы: Dem'yanov Piotr I., Polestshuk Pavel M.
Журнал: Polyhedron
Том: 243
Год издания: 2023
Издательство: Pergamon Press
Местоположение издательства: United States
Первая страница: 116533
DOI: 10.1016/j.poly.2023.116533
Аннотация: The energies of all types of pair-wise interionic interactions between atoms of the representative (MCO3)13 clusters sampled from X-ray structures of rhombohedral magnesite (M = Mg) and calcite (M = Ca), on one hand, and orthorhombic aragonite (M = Ca) and cerussite (M = Pb), on the other hand, are evaluated theoretically to ascertain how the size of a divalent metal cation governs the preferable existence of rhombohedral or (and) orthorhombic polymorph (polymorphs) at ambient temperature and pressure. The carbonates studied and their clusters are considered as those consisting of (i) columns of carbonate anions (CAs) separated by trios of cations, (ii) ribbons and layers of CAs, and (iii) rods and layers of cations. For each cluster, coordination energies of six CAs by a cation and six cations by a CA are evaluated. Energies of interactions of C and O atoms of columns and ribbons with cations and energies of inter-anionic C⋅⋅⋅O, O⋅⋅⋅O, and C⋅⋅⋅C interactions in column and ribbons of clusters are compared. Strengths of cation – cation repulsions are also evaluated. Analyses of the interaction energies, interionic distances in the carbonates studied, and thermodynamic properties of carbonates of alkaline earth metals allow one to understand how the size of a particular divalent metal cation affects relative thermodynamic stabilities and the very existence of its rhombohedral or (and) orthorhombic crystalline phase (phases).
Добавил в систему: Демьянов Петр Игнатьевич

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Carbonates of alkaline earth metals: Impact of the cation size on strengths of interionic interactions and polymorphic preferencesстатья

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