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@ARTICLE{Gronych:1047018,
      author       = {Gronych, Lara M. and Kraft, Marvin A. and Hartmann,
                      Matthias and Faka, Vasiliki and Glikman, Dana and Koers,
                      Iven and Li, Cheng and Newnham, Jon and Braunschweig, Björn
                      and Zeier, Wolfgang and Martinez de Irujo-Labalde, Xabier},
      title        = {{P}roton {O}rdering {I}nduces a {P}olar {S}tructure in the
                      {A}ntiferromagnetic {S}olid {P}roton {C}onductor
                      ${F}e{H}_6({PO}_4)_3$},
      journal      = {Journal of the American Chemical Society},
      volume       = {147},
      number       = {37},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2025-04074},
      pages        = {33859 - 33869},
      year         = {2025},
      abstract     = {Materials exhibiting coexisting exploitable properties
                      often result in especially attractive behavior from both
                      fundamental and applied perspectives. In particular,
                      magnetoelectric materials combining ferroelectric and
                      magnetic properties are increasingly becoming paramount
                      nowadays. Here, we show that $FeH_6(PO_4)_3$ exhibits proton
                      conductivity and the coexistence of magnetic and polar
                      structural features, suggesting that such frameworks may be
                      of broader interest beyond the field of proton conductors.
                      By a combination of neutron diffraction and second harmonic
                      generation experiments, we have demonstrated that
                      $FeH_6(PO_4)_3$ crystallizes in the polar $R3c$ space group.
                      Inversion symmetry breaking is triggered by a polar proton
                      ordering within the structure. In $FeH_6(PO_4)_3$, this
                      particular cation ordering in combination with the polar
                      displacement of the adjacent structural units results in a
                      polar crystal structure with a calculated net polarization
                      of approximatel $10 μC cm{^–2}$ between 10 and 300 K.
                      Together with an antiferromagnetic state below 28 K,
                      determined from a combination of neutron diffraction and
                      magnetic measurements and associated with the particular
                      $Fe^{3+}$ octahedral arrangement, the result is the
                      coexistence of both properties. By a detailed study of this
                      system with a full description of the crystal structure as
                      well as the ionic and magnetic properties, we aim to spark
                      further investigations in magnetoelectric materials existing
                      in the solid ionic conductor phase space.},
      cin          = {IMD-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IMD-4-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/jacs.5c10508},
      url          = {https://juser.fz-juelich.de/record/1047018},
}