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@ARTICLE{Till:943463,
      author       = {Till, Paul and Asakura, Ryo and Remhof, Arndt and Zeier,
                      Wolfgang G.},
      title        = {{O}n the {L}ocal {S}tructure in {O}rdered and {D}isordered
                      ${C}loso$-hydroborate {S}olid {E}lectrolytes},
      journal      = {The journal of physical chemistry / C},
      volume       = {127},
      number       = {2},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2023-01034},
      pages        = {987 - 993},
      year         = {2023},
      note         = {Unterstützt durch den DFG Grant: ZE 1010/6-1},
      abstract     = {Na+closo-hydroborates are a heavily researched solid
                      electrolyte class for applications in all-solid-state Na
                      batteries. The structural characterization of these
                      materials is notoriously challenging due to the elements
                      involved and the fast rotational motion of hydroborate
                      cages. The average structures obtained by Bragg diffraction
                      have numerous atomic positions with low occupancies,
                      complicating the determination of actual atom–atom
                      distances. Total average scattering and derived pair
                      distribution functions display atom–atom distances in real
                      space, providing additional structure information to the
                      average crystal structure. In this work, we present the pair
                      distribution functions of the five different
                      Na+closo-hydroborates: Na2B10H10, Na2B12H12, NaCB11H12, and
                      the mixtures of 1:1 Na2B12H12/Na2B10H10 and 2:1
                      NaCB11H12/Na2B12H12. All pair distribution functions show a
                      fast decay of peak height with increasing atom–atom
                      distance on the local scale, suggesting a low correlation of
                      atom motions between hydroborate cages, as observed in
                      various other molecular crystals. The combination of Bragg
                      diffraction, showing the average ordering of
                      closo-hydroborate cages, and pair distribution function
                      analysis, providing local atom–atom distances, is a useful
                      tool to develop a deeper understanding of the
                      closo-hydroborates and also of other plastic crystals.},
      cin          = {IEK-12},
      ddc          = {530},
      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:000914860600001},
      doi          = {10.1021/acs.jpcc.2c07835},
      url          = {https://juser.fz-juelich.de/record/943463},
}