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K+-conductive inorganic ternary and quaternary compounds as advanced materials for solid electrolyte batteries

Name
Yelizaveta
Surname
Timofeyeva
Scientific organization
Samara University
Academic degree
student
Position
laboratory assistant
Scientific discipline
Chemistry & Chemical technologies
Topic
K+-conductive inorganic ternary and quaternary compounds as advanced materials for solid electrolyte batteries
Abstract
In our research all quaternary and ternary potassium-oxygen compounds KaX1bX2cOz taken from Inorganic Crystal Structure Database (ICSD) were analyzed for the first time. By means of the Voronoi-Dirichlet approach, implemented in program package ToposPro, migration paths of K+-cations for selected structures were calculated and we found 179 compounds containing 1D, 2D and 3D migration maps, which were not considered earlier as possible potassium-conductive electrolytes.
Keywords
crystallochemical analysis, cation conductivity, Voronoi-Dirichlet approach, free migration.
Summary

A challenge for the materials science is the search for alternative cation-conductive materials, in particular, potassium- or sodium-conductive solid electrolytes, which can be used to create new prospective chemical sources of energy. One of the solutions of this problem is the processing of large amounts of structural data by means of special software based on modern methods of crystallochemical analysis.

The geometry of the migration channels is an important factor which determines the prerequisites for cation conductivity in the structure. In [1, 2], the promising lithium and sodium oxygen-containing compounds, possessing 1D, 2D, or 3D infinite systems of channels (the migration maps) available for Li+ and Na+-cations respectively, have been found basing on the Voronoi-Dirichlet approach.

In this work, we have analyzed all known ternary and quaternary potassium-oxygen-containing compounds (2729 compounds) from the Inorganic Crystal Structure Database (ICSD version 2015/1). The systems of voids and channels were found in the selected structures using the Voronoi-Dirichlet approach, which is implemented in the ToposPro program package [3]. In total, 232 compounds were found, whose structures allow free migration of potassium ions. Out of the 232 compounds, 53 substances are known as K+-solid electrolytes, while the remaining 179 compounds, which possess 1D, 2D, or 3D migration maps of K+ cations (Fig. 1), have not been electrochemically studied so far. They can be used as precursors for the synthesis of new potassium-conductive solid electrolytes.

[1] Meutzner F., Kabanova N.A., Meyer D. C. et al. Chem. Eur. J. 2015. 21, 16601-16608.

[2] Blatov V.A., Ilyushin G.D., Ivanov-Schitz A.K. et al. Solid State Ion. 2008. 179, 2248-2254.

[3] V.A. Blatov, A. P. Shevchenko, D. M. Proserpio Cryst. Growth Des. 2014. 3576−3586 http://topospro.com.