Accurate Crystal Structure Refinement of Natrolite and Localization of Free Water

Dudka A. P.; Bedran Z. V; Belyanchikov M. A.; Gorshunov B. P.

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Accurate Crystal Structure Refinement of Natrolite and Localization of Free Water

机译：准确的Natrolite晶体结构细化和自由水位的定位

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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 Na-2(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) angstrom, b = 18.59561(8) angstrom, c = 6.57868(4) angstrom, R1(vertical bar F vertical bar)/wR2(vertical bar F vertical bar) = 1.149/1.294%, and Delta rho(min)/Delta rho(max) = -0.19/0.17 e/angstrom(3) for 11145 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.

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《Crystallography reports》 |2020年第6期|共9页
作者
Dudka A. P.; Bedran Z. V; Belyanchikov M. A.; Gorshunov B. P.;
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作者单位

Russian Acad Sci Fed Sci Res Ctr Crystallog &

Photon Shubnikov Inst Crystallog Moscow 119333 Russia;

Moscow Inst Phys &

Technol Dolgoprudnyi 141700 Moscow Oblast Russia;

Moscow Inst Phys &

Technol Dolgoprudnyi 141700 Moscow Oblast Russia;

Moscow Inst Phys &

Technol Dolgoprudnyi 141700 Moscow Oblast Russia;

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正文语种 eng
中图分类晶体学;
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Accurate Crystal Structure Refinement of Natrolite and Localization of Free Water

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