Complete crystal structures and elastic properties of the uranyl minerals johannite, pseudojohannite and derriksite

0563999 - FZÚ 2023 RIV CH eng J - Journal Article
Colmenero, F. - Plášil, Jakub - Sejkora, J.
Complete crystal structures and elastic properties of the uranyl minerals johannite, pseudojohannite and derriksite.
Crystals. Roč. 12, č. 11 (2022), č. článku 1503. ISSN 2073-4352. E-ISSN 2073-4352
R&D Projects: GA ČR(CZ) GA20-11949S
Institutional support: RVO:68378271
Keywords : uranyl sulfate minerals * uranyl selenite minerals * crystal structures * X-ray diffraction * mechanical properties * periodic density functional theory
OECD category: Mineralogy
Impact factor: 2.7, year: 2022
Method of publishing: Open access

Due to the high solubility of uranyl sulfate and selenite minerals, the investigation involving the determination of the crystal structures and physical properties of these minerals is essential in actinide environmental chemistry for the simulation of uranium migration from uraninite deposits and nuclear waste repositories. However, the determination of the complete crystal structures of the uranyl sulfate minerals johannite and pseudojohannite and the uranyl selenite mineral derriksite has not been feasible so far. In this work, the crystal structures of these minerals, including the positions of the hydrogen atoms, are determined using first principles solidstate methods based on periodic density functional theory using plane wave basis sets and pseudopotentials.
Permanent Link: https://hdl.handle.net/11104/0335756