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@ARTICLE{Redhammer:903601,
      author       = {Redhammer, Günther J. and Meven, Martin and Ganschow,
                      Steffen and Tippelt, Gerold and Rettenwander, Daniel},
      title        = {{S}ingle-crystal neutron and {X}-ray diffraction study of
                      garnet-type solid-state electrolyte
                      {L}i$_6${L}a$_3${Z}r{T}a{O}$_{12}$: an in situ
                      temperature-dependence investigation (2.5 {K} ≤ {T} ≤
                      873 {K})},
      journal      = {Acta crystallographica / B},
      volume       = {77},
      number       = {1},
      issn         = {0108-7681},
      address      = {Oxford [u.a.]},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2021-05255},
      pages        = {123 - 130},
      year         = {2021},
      abstract     = {Large single crystals of garnet-type Li6La3ZrTaO12 (LLZTO)
                      were grown by the Czochralski method and analysed using
                      neutron diffraction between 2.5 and 873 K in order to fully
                      characterize the Li atom distribution, and possible Li ion
                      mobility in this class of potential candidates for
                      solid-state electrolyte battery material. LLZTO retains its
                      cubic symmetry (space group Ia3d) over the complete
                      temperature range.When compared to other sites, the
                      octahedral sites behave as the most rigid unit and show the
                      smallest increase in atomic displacement parameters and bond
                      length. The La and Li sites show similar thermal expansion
                      in their bond lengths with temperature, and the anisotropic
                      and equivalent atomic displacement parameters exhibit a
                      distinctly larger increase at temperatures above 400 K.
                      Detailed inspection of nuclear densities at the Li1 site
                      reveal a small but significant displacement from the 24d
                      position to the typical 96h position, which cannot, however,
                      be resolved from the single crystal X-ray diffraction data.
                      The site occupation of LiI ions on Li1 and Li2 sites remains
                      constant, so there is no change in site occupation with
                      temperature.},
      cin          = {JCNS-FRM-II / MLZ / JARA-FIT / JCNS-2},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 / I:(DE-588b)4597118-3 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)JCNS-2-20110106},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ)
                      (POF4-6G4)},
      pid          = {G:(DE-HGF)POF4-6G4},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000618681800012},
      doi          = {10.1107/S2052520620016145},
      url          = {https://juser.fz-juelich.de/record/903601},
}