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@ARTICLE{Jakes:829066,
      author       = {Jakes, Peter and Kröll, Leonard and Ozarowski, Andrew and
                      Tol, Johan van and Mikhailova, Daria and Ehrenberg, Helmut
                      and Eichel, Rüdiger-A.},
      title        = {{C}oordination of the {M}n$^{4+}$-{C}enter in {L}ayered
                      {L}i[{C}o$_{0.98}${M}n$_{0.02}$]{O}$_{2}$ {C}athode
                      {M}aterials for {L}ithium-{I}on {B}atteries},
      journal      = {Zeitschrift für physikalische Chemie},
      volume       = {231},
      number       = {4},
      issn         = {2196-7156},
      address      = {Berlin},
      publisher    = {De Gruyter},
      reportid     = {FZJ-2017-02879},
      pages        = {905-922},
      year         = {2017},
      abstract     = {The local coordination of the manganese in
                      Li[Co0.98Mn0.02]O2 cathode materials for lithium-ion
                      batteries has been investigated by means of a joint XRD and
                      multi-frequency electron paramagnetic resonance (EPR)
                      characterization approach. EPR showed the manganese being in
                      a tetravalent high-spin Mn4+-oxidation state with S=32. The
                      set of spin-Hamiltonian parameters obtained from the
                      multi-frequency EPR analysis with Larmor frequencies ranging
                      between 9.4 and 406 GHz is transformed into structural
                      information by means of the recently introduced Monte-Carlo
                      Newman-superposition modeling. Based on this analysis, the
                      Mn4+ are shown being incorporated for the Co3+-sites, i.e.
                      acting as donor-type functional centers Mn∙Co. In that
                      respect, for Mn4+ the negative sign of the axial
                      second-order fine-structure interaction parameter B02 is
                      indicative of an elongated oxygen octahedron in its first
                      coordination sphere, whereas B02>0 rather points to a
                      compressed octahedron coordinated about the Mn4+-centers.
                      Furthermore, the results obtained here suggest that the
                      oxygen octahedron about the Mn4+-ion is slightly distorted
                      as compared to the CoO6 octahedron. Concerning the
                      coordination to next-nearest neighbor ions, part of the
                      manganese resides in manganese-rich domains, whereas the for
                      the remaining centers the Co3+-site is randomly occupied
                      with Co/Mn according to the effective stoichiometry of the
                      compound. Finally, a structural stability range emerges from
                      the Newman-modeling that supports the discussed ability of
                      manganese to act as an structure-stabilizing element in
                      layered oxides.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000394164200013},
      doi          = {10.1515/zpch-2016-0909},
      url          = {https://juser.fz-juelich.de/record/829066},
}