Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite

0519093 - FZÚ 2020 RIV GB eng J - Článek v odborném periodiku
Colmenero, F. - Plášil, Jakub - Cobos, J. - Sejkora, J. - Timón, V. - Čejka, J. - Bonales, L.J.
Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite.
RSC Advances. Roč. 9, č. 27 (2019), s. 15323-15334. E-ISSN 2046-2069
Grant CEP: GA MŠMT(CZ) LO1603
Institucionální podpora: RVO:68378271
Klíčová slova: kasolite * crystal structure * hydrogen bonding * Raman spectrum * X-ray powder diffraction
Obor OECD: Geology
Impakt faktor: 3.119, rok: 2019
Způsob publikování: Open access

The crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite, Pb(UO2)(SiO4).H2O, are investigated by means of first-principles solid-state methods based on density functional theory using plane waves and pseudopotentials. The computed unit cell parameters, bond lengths and angles and X-ray powder pattern of kasolite are found to be in very good agreement with their experimental counterparts. The mechanical properties and mechanical stability of the structure of kasolite are studied using the finite deformation technique . The experimental Raman spectrum of kasolite is recorded from a natural mineral sample from the Jánská vein, Příbram base metal ore district, Czech Republic, and determined by using density functional perturbation theory.
Trvalý link: http://hdl.handle.net/11104/0304114