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Lithium chalcogenidotetrelates: LiChT-synthesis and characterization of new Li+ ion conducting Li/Sn/Se compounds

: Kaib, T.; Bron, P.; Haddadpour, S.; Mayrhofer, L.; Pastewka, L.; Jarvi, T.T.; Moseler, M.; Roling, B.; Dehnen, S.


Chemistry of Materials 25 (2013), Nr.15, S.2961-2969
ISSN: 0897-4756
ISSN: 1520-5002
Bundesministerium für Bildung und Forschung BMBF
03SF0343G; KoLiWIn
Bundesministerium für Bildung und Forschung BMBF
03SF0343D; KoLiWIn
Fraunhofer IWM ()
inorganic lithium conductors; binary anions; crystal structures; ion conductivity; lithium migration simulations

Five new lithium chalcogenidotetrelates, so-called "LiChT" phases, with the elemental combination Li/Sn/Se, Li-4[SnSe4] (1), (1)(infinity){Li-2[SnSe3]} (2), and the respective solvates Li-4[SnSe4]center dot 13H(2)O (3), Li-4[Sn2SeO center dot 14H(2)O (4), and Li-4[SnSe4]center dot 16MeOH (5) were generated in single-crystalline form. We present and discuss syntheses, crystal structures, spectroscopic and thermal behavior, as well as Li+ ion conducting properties of the phases that represent uncommon Li+ ion conducting materials with a maximum conductivity found for 1 (sigma(20 degrees C) = 2 X 10(-5), sigma(100 degrees C) = 9 X 10(-4) The latter was elucidated via impedance spectroscopy and further studied by electronic structure calculations, revealing vacancy migration as the dominant Li+ transport mechanism. Thus, studies on a selenido-LISICON family were found to be a very interesting starting point for an extension of the LISICON-related solid state lithium ion conductors (SSLIC).