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

ABSTRACT: 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 calculated hydrogen atom positions and associated hydrogen bond structure in the unit cell of kasolite confirmed the hydrogen bond scheme previously determined from X-ray diffraction data. The kasolite crystal structure is formed from uranyl silicate layers having the uranophane sheet anio

SUBMITTER: Colmenero F 

PROVIDER: S-EPMC9064314 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature