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@ARTICLE{Helm:1024272,
      author       = {Helm, Bianca and Strotmann, Kyra and Böger, Thorben and
                      Samanta, Bibek and Banik, Ananya and Lange, Martin A. and
                      Li, Yuheng and Li, Cheng and Hansen, Michael Ryan and
                      Canepa, Pieremanuele and Zeier, Wolfgang G.},
      title        = {{R}educing the {D}efect {F}ormation {E}nergy by
                      {A}liovalent {S}n(+{IV}) and {I}sovalent {P}(+{V})
                      {S}ubstitution in ${L}i_3{S}b{S}_4$ {P}romotes {L}i${^+}$
                      {T}ransport},
      journal      = {ACS applied energy materials},
      volume       = {7},
      number       = {5},
      issn         = {2574-0962},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2024-02079},
      pages        = {1735 - 1747},
      year         = {2024},
      abstract     = {The search for highly conducting Li+ solid electrolytes
                      focuses on sulfide- and halide-based materials, where
                      typically the strongly atomic disordered materials are the
                      most promising. The atomic disorder corresponds to a
                      flattened energy landscape having similar relative site
                      energies for different Li+ positions facilitating motion. In
                      addition, the highly disordered Li+ conductors have
                      negligible defect formation energy as moving charges are
                      readily available. This work investigates the isovalent
                      Li3Sb1–xPxS4 (0 ≤ x ≤ 0.5) and the aliovalent
                      Li3+xSb1–xSnxS4 (0 ≤ x ≤ 0.2) substitution series of
                      thio-LISICON materials by using X-ray diffraction,
                      high-resolution neutron diffraction, impedance spectroscopy,
                      and defect calculations. The starting composition Li3SbS4
                      has a low ionic conductivity of ∼10–11 S·cm–1 and
                      both substituents improve the ionic conductivity strongly by
                      up to 4 orders of magnitude. On the one hand, in substituted
                      Li3SbS4 structures, only minor structural changes are
                      observed which cannot sufficiently explain the significant
                      impact on the Li+ conductivity. On the other hand, the Li+
                      carrier density reveals a correlation to the activation
                      energy and first-principles defect calculations, displaying
                      significantly reduced defect formation energy upon
                      substitution. Here, we show within two different
                      substitution series that the defect formation energy plays a
                      major role for ionic motion in this class of thio-LISICON
                      materials.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001176923300001},
      doi          = {10.1021/acsaem.3c02652},
      url          = {https://juser.fz-juelich.de/record/1024272},
}