Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate
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 highe...
| Main Authors: | , |
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2020
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/90824 |
| _version_ | 1848765438781030400 |
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| author | Aufort, Julie Demichelis, Raffaella |
| author_facet | Aufort, Julie Demichelis, Raffaella |
| author_sort | Aufort, Julie |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T11:35:15Z |
| format | Journal Article |
| id | curtin-20.500.11937-90824 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:35:15Z |
| publishDate | 2020 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-908242023-04-20T07:52:58Z Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate Aufort, Julie Demichelis, Raffaella Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science 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. 2020 Journal Article http://hdl.handle.net/20.500.11937/90824 10.1021/acs.cgd.0c01282 English http://creativecommons.org/licenses/by-nc-nd/4.0/ AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science Aufort, Julie Demichelis, Raffaella Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title | Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title_full | Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title_fullStr | Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title_full_unstemmed | Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title_short | Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate |
| title_sort | magnesium impurities decide the structure of calcium carbonate hemihydrate |
| topic | Science & Technology Physical Sciences Technology Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary Chemistry Materials Science |
| url | http://hdl.handle.net/20.500.11937/90824 |