Accurate Crystal Structure Refinement of Natrolite and Localization of Free Water
| Autor: | M. A. Belyanchikov, Boris Gorshunov, Z. V. Bedran, Alexander P. Dudka |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Hydrogen chemistry.chemical_element General Chemistry Crystal structure engineering.material 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences Ferroelectricity Natrolite 0104 chemical sciences Ion Crystal Crystallography Dipole chemistry 0103 physical sciences engineering Molecule General Materials Science |
| Zdroj: | Crystallography Reports. 65:862-870 |
| ISSN: | 1562-689X 1063-7745 |
| DOI: | 10.1134/s1063774520060139 |
| Popis: | Crystals that contain water molecules spaced by distances excluding their chemical interaction are model systems for studying the so-called “water ferroelectricity”: ordering of polar water molecules, interacting via electric dipole bonds. Natrolite crystal Na2(Al2Si3O10)(H2O)2, which contains water molecules localized in cages (isolated cavities) formed by framework ions, has been investigated by X-ray diffraction (XRD) analysis at 93 K (sp. gr. Fdd2, Z = 8, a = 18.24822(6) A, b = 18.59561(8) A, c = 6.57868(4) A, R1(|F|)/wR2(|F|) = 1.149/1.294%, and Δρmin/Δρmax = –0.19/0.17 e/A3 for 11 145 independent reflections). Hydrogen atomic parameters have been refined in the anisotropic approximation of atomic displacements, which made it possible to determine the orientation of water molecules. The mineral under investigation is a model object for spectroscopic analysis of water ferroelectricity. |
| Databáze: | OpenAIRE |
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