Crystal structure of vyacheslavite, U(PO₄)(OH), solved from natural nanocrystal: a precession electron diffraction tomography (PEDT) study and DFT calculations.

ABSTRACT: 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 density-functional theory (DFT) calculations. Vyacheslavite is orthorhombic, with the space group Cmca, with a ≈ 6.96 Å, b ≈ 9.07 Å and c ≈ 12.27 Å, V ≈ 775 ų (obtained from PEDT data at 100 K), Z = 8. 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 fr

SUBMITTER: Steciuk G 

PROVIDER: S-EPMC9065332 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature