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000908088 1001_ $$0P:(DE-HGF)0$$aHelm, Bianca$$b0
000908088 245__ $$aCorrelating Structural Disorder to $Li^+$ Ion Transport in $Li_{4–x}Ge_{1–x}Sb_xS_4$ (0 ≤ x ≤ 0.2)
000908088 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2022
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000908088 520__ $$aStrong 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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000908088 7001_ $$0P:(DE-HGF)0$$aMinafra, Nicolò$$b1
000908088 7001_ $$0P:(DE-HGF)0$$aWankmiller, Björn$$b2
000908088 7001_ $$0P:(DE-Juel1)185922$$aAgne, Matthias T.$$b3$$ufzj
000908088 7001_ $$0P:(DE-Juel1)172659$$aLi, Cheng$$b4
000908088 7001_ $$0P:(DE-HGF)0$$aSenyshyn, Anatoliy$$b5
000908088 7001_ $$00000-0001-7114-8051$$aHansen, Michael Ryan$$b6
000908088 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang G.$$b7$$eCorresponding author
000908088 773__ $$0PERI:(DE-600)1500399-1$$a10.1021/acs.chemmater.2c00608$$gp. acs.chemmater.2c00608$$n12$$p 5558–5570$$tChemistry of materials$$v34$$x0897-4756$$y2022
000908088 8564_ $$uhttps://juser.fz-juelich.de/record/908088/files/acs.chemmater.2c00608.pdf$$yRestricted
000908088 8564_ $$uhttps://juser.fz-juelich.de/record/908088/files/Helm_LiGeSbS_revised_manuscript%20PDF.pdf$$yPublished on 2022-06-09. Available in OpenAccess from 2023-06-09.
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