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@ARTICLE{Tietz:888400,
      author       = {Tietz, Frank and Fronia, Carsten},
      title        = {{P}olyanionic {L}attice {M}odifications {L}eading to
                      {H}igh‐{E}ntropy {S}odium {I}on {C}onductors:
                      {M}athematical {S}olution of {A}ccessible {C}ompositions},
      journal      = {ChemPhysChem},
      volume       = {21},
      number       = {18},
      issn         = {1439-7641},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verl.},
      reportid     = {FZJ-2020-04879},
      pages        = {2096 - 2103},
      year         = {2020},
      abstract     = {Sodium zirconium double phosphate NaZr2(PO4)3 can be used
                      as a starting point for investigations of high‐entropy
                      materials. Apart from the frequently used approach of
                      partial substitution with four or more different transition
                      metal cations, this class of materials also allows multiple
                      substitutions of the phosphate groups. Herein modifications
                      of the polyanionic lattice are considered and high‐entropy
                      compositions are numerically determined with up to eight
                      elements on the central tetrahedral lattice site of the
                      so‐called NaSICON structure. For this study, the chemical
                      formula was fixed as Na3Zr2(EO4)3 with E=B, Al, Si, P, As,
                      Sb, S, Se and Te. The number of compositions increases
                      exponentially with the increasing number of elements
                      involved and with decreasing equal step size for each
                      element. The maximum number of 237258 compositions is found
                      for Na3Zr2([B,Al,Si,P,As,Sb,S,Se]O4)3 with a step size of
                      0.1 mol/formula unit. Of this compositional landscape,
                      143744 compositions fulfil the definitions of high‐entropy
                      materials. The highest entropy factor of
                      ΔSconfig/R=‐2.0405 is attributed to the compositions
                      Na3Zr2(B0.5Al0.6Si0.4P0.3As0.3Sb0.3S0.3Se0.3)O12 and
                      Na3Zr2(B0.6Al0.5Si0.4P0.3As0.3Sb0.3S0.3Se0.3)O12.},
      cin          = {IEK-1 / IEK-12},
      ddc          = {540},
      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},
      pubmed       = {32705764},
      UT           = {WOS:000563888700001},
      doi          = {10.1002/cphc.202000566},
      url          = {https://juser.fz-juelich.de/record/888400},
}