Jump to main content
Jump to site search

Issue 28, 2020

Crystal structure and migration paths of alkaline ions in NaVPO4F

Author affiliations

Abstract

A sample with a nominal composition ‘NaVPO4F’ is prepared by mechanochemically assisted solid-state synthesis using quenching. A detailed study of its crystal and local structure is conducted by means of XRD and FTIR and solid-state 31P NMR spectroscopies in comparison with Na3V2(PO4)2F3. It is shown that the as-prepared ‘NaVPO4F’ has a multiphase composition, including NaVPO4F as the main phase and Na3V2(PO4)2F3 and Na2.57V4P4O17F as the side products. The crystal structure of NaVPO4F is described in the monoclinic C2/c space group. It is characterized by negligible V3+/V4+ oxidation with the corresponding F/O2− substitution and the presence of structural disordering. Using the Voronoi–Dirichlet partition (VDP) method, the Na+ and Li+ migration pathways in Tavorite-like NaVPO4F and closely related LiVPO4F (with the triclinic structure, P[1 with combining macron] S.G.) are analyzed. While the Na+ migration is suppressed in both cases, the Na+/Li+ ion exchange in NaVPO4F with the formation of monoclinic LiVPO4F could occur, but is difficult due to the sodium immobility rather than the instability of the lithium derivatives as was concluded from the DFT calculations.

Graphical abstract: Crystal structure and migration paths of alkaline ions in NaVPO4F

Supplementary files

Article information


Submitted
24 Apr 2020
Accepted
23 Jun 2020
First published
25 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 15876-15884
Article type
Paper

Crystal structure and migration paths of alkaline ions in NaVPO4F

D. O. Semykina, I. V. Yakovlev, O. B. Lapina, A. A. Kabanov and N. V. Kosova, Phys. Chem. Chem. Phys., 2020, 22, 15876 DOI: 10.1039/D0CP02204G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements