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@ARTICLE{McCalla:202017,
      author       = {McCalla, E. and Prakash, A. S. and Berg, E. and Saubanere,
                      M. and Abakumov, A. M. and Foix, D. and Klobes, B. and
                      Sougrati, M.-T. and Rousse, G. and Lepoivre, F. and
                      Mariyappan, S. and Doublet, M.-L. and Gonbeau, D. and Novak,
                      P. and Van Tendeloo, G. and Tarascon, J.-M. and Hermann,
                      Raphael},
      title        = {{R}eversible {L}i-{I}ntercalation through {O}xygen
                      {R}eactivity in {L}i-{R}ich {L}i-{F}e-{T}e {O}xide
                      {M}aterials},
      journal      = {Journal of the Electrochemical Society},
      volume       = {162},
      number       = {7},
      issn         = {1945-7111},
      address      = {Pennington, NJ},
      publisher    = {Electrochemical Soc.},
      reportid     = {FZJ-2015-04306},
      pages        = {A1341 - A1351},
      year         = {2015},
      abstract     = {Lithium-rich oxides are a promising class of positive
                      electrode materials for next generation lithium-ion
                      batteries, and oxygen plays a prominent role during
                      electrochemical cycling either by forming peroxo-like
                      species and/or by irreversibly forming oxygen gas during
                      first charge. Here, we present Li-Fe-Te-O materials which
                      show a tremendous amount of oxygen gas release. This oxygen
                      release accounts for nearly all the capacity during the
                      first charge and results in vacancies as seen by
                      transmission electron microscopy. There is no oxidation of
                      either metal during charge but significant changes in their
                      environments. These changes are particularly extreme for
                      tellurium. XRD and neutron powder diffraction both show
                      limited changes during cycling and no appreciable change in
                      lattice parameters. A density functional theory study of
                      this material is performed and demonstrates that the holes
                      created on some of the oxygen atoms upon oxidation are
                      partially stabilized through the formation of shorter O-O
                      bonds, i.e. (O2)n– species which on further delithiation
                      show a spontaneous O2 de-coordination from the cationic
                      network and migration to the now empty lithium layer. The
                      rate limiting step during charge is undoubtedly the
                      diffusion of oxygen either out along the lithium layer or
                      via columns of oxygen atoms.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6213 - Materials
                      and Processes for Energy and Transport Technologies
                      (POF3-621) / 6G4 - Jülich Centre for Neutron Research
                      (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6213 / G:(DE-HGF)POF3-6G4},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000355643700030},
      doi          = {10.1149/2.0991507jes},
      url          = {https://juser.fz-juelich.de/record/202017},
}