Crystal structure of vyacheslavite, U(PO.sub.4./sub.)(OH), solved from natural nanocrystal: a precession electron diffraction tomography (PEDT) study and DFT calculations

0519120 - FZÚ 2020 RIV GB eng J - Journal Article
Steciuk, Gwladys - Ghazisaeed, S. - Kiefer, B. - Plášil, Jakub
Crystal structure of vyacheslavite, U(PO₄)(OH), solved from natural nanocrystal: a precession electron diffraction tomography (PEDT) study and DFT calculations.
RSC Advances. Roč. 9, č. 34 (2019), s. 19657-19661. E-ISSN 2046-2069
R&D Projects: GA ČR GA17-09161S
Institutional support: RVO:68378271
Keywords : oxide * Vyacheslavite * electron diffraction tomography * U(IV)-phosphate mineral * crystal structure
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.119, year: 2019
Method of publishing: Open access

The crystal structure of the U(IV)-phosphate mineral vyacheslavite has been solved from precession electron diffraction tomography (PEDT) data from the natural nano-crystal and further refined using densityfunctional theory (DFT) calculations. Vyacheslavite is orthorhombic, with the space group Cmca. Its structure is a complex heteropolyhedral framework consisting of sheets of UO7(OH) and PO4 polyhedra, running parallel to (001), interconnected by additional PO4 polyhedra. There is an (OH) group associated with the U(IV) polyhedron. The question of H2O presence within the small cavities of the framework has been addressed by the DFT calculations, which have proved that vyacheslavite does not contain any significant amount of H2O at room temperature.
Permanent Link: http://hdl.handle.net/11104/0304141