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Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-11-18 , DOI: 10.1021/acs.cgd.0c01282 Julie Aufort 1 , Raffaella Demichelis 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-11-18 , DOI: 10.1021/acs.cgd.0c01282 Julie Aufort 1 , Raffaella Demichelis 1
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The new and recently detected hydromorph of calcium carbonate, 
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.
中文翻译：
镁杂质决定半水合碳酸钙的结构
通过第一原理和经典理论方法都对碳酸钙的新形态和最近发现的半水合物进行了分析。已经确定了在实验中仍然不清楚的水分子的方向。具有比最初提出的对称性高的对称性的结构是由于纯相的几何优化（Pbcn，空间组编号60）而产生的。镁杂质的引入导致晶胞变形，这假定了最初提出的单斜晶系排列（P 2 1 / c）。这与富含镁的实验条件一致。
更新日期：2020-12-02
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.
中文翻译：
镁杂质决定半水合碳酸钙的结构
通过第一原理和经典理论方法都对碳酸钙的新形态和最近发现的半水合物进行了分析。已经确定了在实验中仍然不清楚的水分子的方向。具有比最初提出的对称性高的对称性的结构是由于纯相的几何优化（Pbcn，空间组编号60）而产生的。镁杂质的引入导致晶胞变形，这假定了最初提出的单斜晶系排列（P 2 1 / c）。这与富含镁的实验条件一致。
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