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@ARTICLE{Case:878099,
      author       = {Case, David and McSloy, Adam J. and Sharpe, Ryan and
                      Yeandel, Stephen R. and Bartlett, Thomas and Cookson, James
                      and Dashjav, Enkhtsetseg and Tietz, Frank and Naveen Kumar,
                      C. M. and Goddard, Pooja},
      title        = {{S}tructure and ion transport of lithium-rich {L}i1+{A}l
                      {T}i2−({PO}4)3 with $0.3\<x\<0.5:$ {A} combined
                      computational and experimental study},
      journal      = {Solid state ionics},
      volume       = {346},
      issn         = {0167-2738},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2020-02630},
      pages        = {115192},
      year         = {2020},
      abstract     = {New solid state electrolytes are becoming increasingly
                      sought after in the drive to replace flammable liquid
                      electrolytes. To this end, several Li conducting solids have
                      been identified as promising candidates including Li stuffed
                      garnets and more recently Li-rich materials such as
                      Li1+xAlxTi2−x(PO4)3 with 0.3< x <0.5. However, the
                      structure/property relationships of LATP are incredibly
                      sensitive to synthesis conditions and therefore challenging
                      to optimise. In this joint computational and experimental
                      investigation, we examine the structural sensitivities by
                      modelling the site occupancies at varying temperature, which
                      clarifies previously reported discrepancies of the crystal
                      structures. Furthermore, we investigate the Li ion transport
                      properties which have not reported computationally before.
                      We confirm from our simulations that the migration pathway
                      only involves the M1(6b) and M2(18e) site, in excellent
                      agreement with the neutron diffraction data, clarifying all
                      past controversies regarding the Li ion occupancies in LATP.
                      Interestingly, we calculate low migration barriers (0.3 eV)
                      in line with experimental findings but also show evidence of
                      Li ion trapping on Al doping in LATP (where x = 0.4),
                      possibly explaining the experimental observation that the Li
                      ion conductivity does not improve above x = 0.3, due to a
                      stronger repulsion between Li+–>Ti4+ compared to
                      Li+–>Al3+. Furthermore, our calculated ionic
                      conductivities are in excellent agreement with experimental
                      values, highlighting the robustness of our computational
                      models.},
      cin          = {IEK-1 / IEK-12},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-1-20101013 / I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000517851600016},
      doi          = {10.1016/j.ssi.2019.115192},
      url          = {https://juser.fz-juelich.de/record/878099},
}