Synthesis of ternary transition metal fluorides Li3MF6via a sol–gel route as candidates for cathode materials in lithium-ion batteries

Julia Kohl; Dennis Wiedemann; Suliman Nakhal; Patrick Bottke; Noel Ferro; Thomas Bredow; Erhard Kemnitz; Martin Wilkening; Paul Heitjans; Martin Lerch

doi:10.1039/C2JM32133E

Synthesis of ternary transition metal fluorides Li₃MF₆via a sol–gel route as candidates for cathode materials in lithium-ion batteries†

Julia Kohl,^a Dennis Wiedemann,^a Suliman Nakhal,^a Patrick Bottke,^b Noel Ferro,^c Thomas Bredow,^c Erhard Kemnitz,^d Martin Wilkening,^b Paul Heitjans^e and Martin Lerch*^a

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* Corresponding authors

^a Technische Universität Berlin, Department of Chemistry, Straße des 17. Juni 135, 10623 Berlin, Germany
E-mail: martin.lerch@tu-berlin.de
Fax: +49 030 314 22740
Tel: +49 030 314 22603

^b Technische Universität Graz, Institut für Chemische Technologie von Materialien, Stremayrgasse 9, 8010 Graz, Austria
E-mail: wilkening@tugraz.at
Fax: +43 316 873 32332
Tel: +43 316 873 32330

^c Universität Bonn, Mulliken Center for Theoretical Chemistry, Department of Physical and Theoretical Chemistry, Beringstr. 4, 53115 Bonn, Germany
E-mail: bredow@thch.uni-bonn.de
Fax: +49 0228 73 9064
Tel: +49 0228 73 3839

^d Humboldt-Universität zu Berlin, Department of Chemistry, Brook-Taylor-Straße 2, 12489 Berlin, Germany
E-mail: erhard.kemnitz@chemie.hu-berlin.de
Fax: +49 030 2093 7277
Tel: +49 030 2093 7555

^e Leibnitz Universität Hannover, Insitute of Phyiscal Chemistry and Electrochemistry, Callinstr. 3 – 3a, 30167 Hannover, Germany
E-mail: heitjans@pci.uni-hannover.de
Tel: +49 511 762 3187

Abstract

A sol–gel route for ternary lithium fluorides of transition metals (M) is presented allowing the synthesis of Li₃MF₆-type and Li₂MF₅-type compounds. It is based on a fluorolytic process using transition metal acetylacetonates as precursors. The domain size of the obtained powders can be controlled by modifying the conditions of synthesis. ⁶Li and ⁷Li magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy is used to study local environments of the Li ions in orthorhombic and monoclinic Li₃VF₆ as well as Li₂MnF₅. The number of magnetically inequivalent Li sites found by MAS NMR is in agreement with the respective crystal structure of the compounds studied. Quantum chemical calculations show that all materials have high de-lithiation energies making them suitable candidates to be used as high-voltage battery cathode materials.

Journal of Materials Chemistry

Synthesis of ternary transition metal fluorides Li₃MF₆via a sol–gel route as candidates for cathode materials in lithium-ion batteries†

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Synthesis of ternary transition metal fluorides Li₃MF₆via a sol–gel route as candidates for cathode materials in lithium-ion batteries

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