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@INPROCEEDINGS{Bhat:202298,
      author       = {Bhat, Kaustubh and Tietz, Frank and Guillon, Olivier and
                      Guin, Marie},
      title        = {{H}igh ionic conductivity in the system
                      {N}a3+x{S}c2({S}i{O}4)x({PO}4)3-x},
      reportid     = {FZJ-2015-04569},
      year         = {2015},
      abstract     = {The abundance of sodium and the similarities between
                      lithium and sodium intercalation processes make it an
                      attractive alternative as a charge carrier in alkali
                      ion-batteries. Therefore, interest in high sodium
                      ion-conductive materials is increasing, especially in the
                      widely studied class of NASICON solid electrolytes [1]. A
                      literature survey concluded that the partial substitution of
                      phosphorus with silicon in the NASICON materials of general
                      formula
                      Na1+2w+x-y+zM(II)wM(III)xM(V)yM(IV)2-w-x-y(SiO4)z(PO4)3-z
                      enhances the ionic conductivity [2].The aim of this work is
                      to elucidate the impact of introducing silicon ions in the
                      highly conductive material Na3Sc2(PO4)3 [3]
                      (sigmaNa=3.8*10-5 S∙cm-1 at 30 °C) and to obtain an even
                      better ionic conductor suitable as electrolyte in a solid
                      state sodium battery. Various compositions of the solid
                      solution Na3+xSc2(SiO4)x(PO4)3-x with 0.1≤x≤0.8 were
                      synthesized by solid state reaction and crystallographic
                      data were gathered, correlated with results of ionic
                      conductivity measurements and compared simulation models. As
                      a result, one of the 10 best ion-conductive NASICON
                      materials to date was obtained for x=0.4 (sigmaNa=8.3*10-4
                      S∙cm-1 at 30 °C). Furthermore, the ionic conductivity
                      data were correlated with the structural bottleneck along
                      the conduction pathway of the sodium ions and agrees well
                      with the conductivity-structure-relationship established for
                      the series Na1+x+yZr2-xScx(SiO4)y(PO4)3-y [2,4]. Besides,
                      different ionic pathways of the sodium ions in the structure
                      were studied with density functional theory (DFT) [5] and
                      the nudged elastic band (NEB) method [6] and the resulting
                      activation energies were compared with the experimental
                      values. [1] H.Y.P. Hong, Mat. Res. Bull. 11 (1976)
                      173-182[2] M. Guin, F. Tietz, J.Power Sources 273 (2015)
                      1056-1064.[3] J.M. Winaud, A. Rulmont, P. Tarte, J.Mater.
                      Sci. 25 (1990) 4008-4013[4] M.A. Subramanian, P.R. Rudolf,
                      A. Clearfield, J.Solid State Chem. 60 (1985) 172-181.[5]
                      P.E. Blöchl, Phys. Rev. B 50 (1994) 17953-17979[6] G.
                      Henkelman, B.P. Uberuaga, H. Jónsson, J.Chem. Phys. 113
                      (2000) 9901-9904},
      month         = {Jun},
      date          = {2015-06-14},
      organization  = {20th International Conference on Solid
                       State Ionics, Keystone, CO (USA), 14
                       Jun 2015 - 19 Jun 2015},
      subtyp        = {After Call},
      cin          = {IEK-1 / PGI-1 / JARA-ENERGY},
      cid          = {I:(DE-Juel1)IEK-1-20101013 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080011_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-131 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/202298},
}