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@ARTICLE{Li:857838,
      author       = {Li, Qi and Liu, Zigeng and Zheng, Feng and Liu, Rui and
                      Lee, Jeongjae and Xu, Gui-Liang and Zhong, Guiming and Hou,
                      Xu and Fu, Riqiang and Chen, Zonghai and Amine, Khalil and
                      Mi, Jinxiao and Wu, Shunqing and Grey, Clare P. and Yang,
                      Yong},
      title        = {{I}dentifying the {S}tructural {E}volution of the {S}odium
                      {I}on {B}attery {N}a 2 {F}e{PO} 4 {F} {C}athode},
      journal      = {Angewandte Chemie / International edition International
                      edition},
      volume       = {57},
      number       = {37},
      issn         = {1433-7851},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2018-06805},
      pages        = {11918 - 11923},
      year         = {2018},
      abstract     = {Na2FePO4F is a promising cathode material for Na‐ion
                      batteries owing to its relatively high discharge voltage and
                      excellent cycling performance. Now, the long‐ and
                      short‐range structural evolution of Na2FePO4F during
                      cycling is studied by in situ high‐energy X‐ray
                      diffraction (XRD), ex situ solid‐state nuclear magnetic
                      resonance (NMR), and first‐principles DFT calculations.
                      DFT calculations suggest that the intermediate phase,
                      Na1.5FePO4F, adopts the space group of P21/c, which is a
                      subgroup (P21/b11, No. 14) of Pbcn (No. 60), the space group
                      of the starting phase, Na2FePO4F, and this space group
                      provides a good fit to the experimental XRD and NMR results.
                      The two crystallographically unique Na sites in the
                      structure of Na2FePO4F behave differently during cycling,
                      where the Na ions on the Na2 site are electrochemically
                      active while those on the Na1 site are inert. This study
                      determines the structural evolution and the electrochemical
                      reaction mechanisms of Na2FePO4F in a Na‐ion battery.},
      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},
      pubmed       = {pmid:30040187},
      UT           = {WOS:000443675700010},
      doi          = {10.1002/anie.201805555},
      url          = {https://juser.fz-juelich.de/record/857838},
}