The crystal structure of tuperssuatsiaite is incompletely known 31 because the determination of the positions of the hydrogen atoms in the corresponding unit cell was not possible from X-ray diffraction data. In this work, the elastic properties of tuperssuatsiaite mineral were studied because it possesses a porous crystal structure with empty cylindrical channels parallel to crystallographic direction (or partially filled with water). The elastic behavior of zeolites, 32, 33, 34, 35, 36, 37, 38, 39, 40 carbon nanotubes, 3, 41, 42, 43, 44, 45, 46 carbon honeycombs, 47 elastomers 48 and other porous materials 49, 50, 51, 52, 53, 54, 55 is remarkable and has been studied at length due to its potential applicability. Intuition suggests that the elastic properties of highly porous crystalline materials should be investigated in detail, even although the response of materials at the nanometer scale resulting from the interaction between the atoms in their unit cells may differ from the expectations due to the quantum mechanical origin of these interactions. The INLC phenomenon is measured in terms of the compressibility associated to certain dimension \(\ell \), \(.\) In the macroscopic world, the elasticity of materials with empty spaces or air chambers are very interesting due to their elastic response and their applications for shock and acoustic attenuation. The closely related anisotropic linear compressibility phenomenon (ANLC) 9, 10, 12, 13, 14 involves the increase of the dimensions of a material under the effect of a compressive pressure applied along a certain direction. The isotropic negative linear compressibility (INLC) 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 phenomenon is an important elastic anomaly found in solid materials in which one dimension increase upon hydrostatic compression. The compressibility is a fundamental material property measuring the change of the dimensions of a given material with respect to pressure. The isotropic negative area compressibility effect, however, is related to the increase of the unit cell dimensions along the directions parallel to the layers. The anisotropic negative linear compressibility effect in tuperssuatsiaite is related to the increase of the unit cell along the direction perpendicular to the layers charactering its crystal structure. Tuperssuatsiaite exhibits the important negative linear compressibility phenomenon under small anisotropic pressures applied in a wide range of orientations of the applied strain and the very infrequent negative area compressibility phenomenon under external isotropic pressures in the range from 1.9 to 2.4 GPa. The elastic behavior of tuperssuatsiaite is found to be extremely anomalous and significant negative compressibilities are found. The computed infrared spectrum is in excellent agreement with the experimental spectrum recorded from a natural sample from Ilímaussaq alkaline complex (Greenland, Denmark).
From the optimized structure, its infrared spectrum and elastic properties are determined.
#Observed data crystal maker full
The full crystal structure of the phyllosilicate mineral tuperssuatsiaite, including the positions of the hydrogen atoms in its unit cell, is determined for the first time by using first-principles solid-state methods.
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