Issue 34, 2019, Issue in Progress
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RSC Advances

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

Gwladys Steciuk,a   Seyedayat Ghazisaeed,b   Boris Kieferb  and  Jakub Plášil ORCID logo *a  

* Corresponding authors

a Institute of Physics, Academy of Sciences of the Czech Republic, v.v.i, Na Slovance 2, Prague 18221, Czech Republic
E-mail: plasil@fzu.cz

b Department of Physics, New Mexico State University, Las Cruces, NM 88003, USA

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 Å3 (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 framework has been addressed by the DFT calculations, which have proved that vyacheslavite does not contain any significant amount of H2O at room temperature.

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

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Article information

DOI
https://doi.org/10.1039/C9RA03694F
Article type
Paper
Submitted
16 May 2019
Accepted
17 Jun 2019
First published
24 Jun 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 19657-19661

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

G. Steciuk, S. Ghazisaeed, B. Kiefer and J. Plášil, RSC Adv., 2019, 9, 19657 DOI: 10.1039/C9RA03694F

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