The article "Crystal structure and migration paths of alkaline ions in NaVPO4F", published on June 25 in "Physical Chemistry Chemical Physics" was included in the themed collection of the most relevant articles of 2020 according to the editors of the journal.Physical Chemistry Chemical Physics is a weekly peer-reviewed scientific journal of the Royal Society of Chemistry. The journal has been published since 1999 on behalf of 18 scientific participating societies from different countries. The impact factor of the journal is 3.430. The editorial board gives preference to research and review articles on various aspects of physical chemistry, chemical physics and biophysical chemistry.
The article "Crystal structure and migration paths of alkaline ions in NaVPO4F" was written by research team that brought together employees from the Institute of Solid State Chemistry and Mechanochemistry of the Siberian Branch of the Russian Academy of Sciences (ISSCM SB RAS, Novosibirsk), Boreskov Institute of Catalysis SB RAS (Novosibirsk), Samara Center for Theoretical Materials Science (SCTMS, Samara) and Lebedev Physical Institute of the Russian Academy of Sciences (LPI RAS, Samara).
The scientific problem, which the publication is devoted to, is associated with the development of new materials for lithium- and sodium-ion batteries. The study investigate the compound NaVPO4F (space group C2/c, tavorite) obtained by quenching method. The structure of the compound was investigated in detail by X-Ray diffraction , IR spectroscopy, and nuclear magnetic resonance. A comparative analysis of NaVPO4F (with a monoclinic structure) and LiVPO4F (with a triclinic structure) has been carried out. It was shown by theoretical methods that the compound NaVPO4F has a low mobility of sodium atoms, and therefore its use as an active material of the cathode is impractical. It was also shown that the triclinic modification is energetically more favorable for the LiVPO4F compound than the monoclinic one.