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@ARTICLE{Szczuka:909829,
      author       = {Szczuka, Conrad and Karasulu, Bora and Groh, Matthias F.
                      and Sayed, Farheen N. and Sherman, Timothy J. and Bocarsly,
                      Joshua D. and Vema, Sundeep and Menkin, Svetlana and Emge,
                      Steffen P. and Morris, Andrew J. and Grey, Clare P.},
      title        = {{F}orced {D}isorder in the {S}olid {S}olution
                      {L}i3{P}–{L}i2{S}: {A} {N}ew {C}lass of {F}ully {R}educed
                      {S}olid {E}lectrolytes for {L}ithium {M}etal {A}nodes},
      journal      = {Journal of the American Chemical Society},
      volume       = {144},
      number       = {36},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2022-03450},
      pages        = {16350 - 16365},
      year         = {2022},
      abstract     = {All-solid-state batteries based on non-combustible solid
                      electrolytes are promising candidates for safe energy
                      storage systems. In addition, they offer the opportunity to
                      utilize metallic lithium as an anode. However, it has proven
                      to be a challenge to design an electrolyte that combines
                      high ionic conductivity and processability with
                      thermodynamic stability toward lithium. Herein, we report a
                      new highly conducting solid solution that offers a route to
                      overcome these challenges. The Li–P–S ternary was first
                      explored via a combination of high-throughput crystal
                      structure predictions and solid-state synthesis (via ball
                      milling) of the most promising compositions, specifically,
                      phases within the Li3P–Li2S tie line. We systematically
                      characterized the structural properties and Li-ion mobility
                      of the resulting materials by X-ray and neutron diffraction,
                      solid-state nuclear magnetic resonance spectroscopy
                      (relaxometry), and electrochemical impedance spectroscopy. A
                      Li3P–Li2S metastable solid solution was identified, with
                      the phases adopting the fluorite (Li2S) structure with P
                      substituting for S and the extra Li+ ions occupying the
                      octahedral voids and contributing to the ionic transport.
                      The analysis of the experimental data is supported by
                      extensive quantum-chemical calculations of both structural
                      stability, diffusivity, and activation barriers for Li+
                      transport. The new solid electrolytes show Li-ion
                      conductivities in the range of established materials, while
                      their composition guarantees thermodynamic stability toward
                      lithium metal anodes.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {1223 - Batteries in Application (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1223},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36040461},
      UT           = {WOS:000850684900001},
      doi          = {10.1021/jacs.2c01913},
      url          = {https://juser.fz-juelich.de/record/909829},
}