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| Home > Publications database > Correlating Structural Disorder to $Li^+$ Ion Transport in $Li_{4–x}Ge_{1–x}Sb_xS_4$ (0 ≤ x ≤ 0.2) |
| Home > Publications database > Correlating Structural Disorder to $Li^+$ Ion Transport in $Li_{4–x}Ge_{1–x}Sb_xS_4$ (0 ≤ x ≤ 0.2) |
| Journal Article | FZJ-2022-02367 |
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2022
American Chemical Society
Washington, DC
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Please use a persistent id in citations: http://hdl.handle.net/2128/31444 doi:10.1021/acs.chemmater.2c00608
Abstract: Strong compositional influences are known to affect the ionic transport within the thio-LISICON family, however, a deeper understanding of the resulting structure - transport correlations have up until now been lacking. Employing a combination of high-resolution neutron diffraction, impedance spectroscopy and nuclear magnetic resonance spectroscopy, together with bond valence site energy calculations and the maximum entropy method for determining the underlying Li+ scattering density distribution of a crystal structure, this work assesses the impact of the Li+ substructure and charge carrier density on the ionic transport within the Li4-xGe1-xSbxS4 substitution series. By incorporating Sb5+ into Li4GeS4, an anisometric expansion of the unit cell is observed. An additional Li+ position is found as soon as (SbS4)3− polyhedra are present, leading to a better local polyhedral connectivity and a higher disorder in the Li+ substructure. Here, we are able to relate structural disorder to an increase in configurational entropy, together with a two order-of-magnitude increase in ionic conductivity. This result reinforces the typically believed paradigm that structural disorder leads to improvements in ionic transport.
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