| Summary: | The new and recently detected hydromorph of calcium carbonate, CaCO3·12H2O hemihydrate, has been analyzed via both first-principles and classical theoretical methods. The orientation of the water molecules, that remained unclear in the experiment, has been determined. A structure with symmetry higher than that originally proposed results from geometry optimization (Pbcn, space group number 60) of the pure phase. The introduction of magnesium impurities causes a distortion in the unit cell, which assumes the monoclinic arrangement (P21/c) originally proposed. This is consistent with the magnesium-rich experimental conditions.
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