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@ARTICLE{Ubic:202223,
      author       = {Ubic, R. and Tolman, K. and Talley, K. and Joshi, B. and
                      Schmidt, J. and Faulkner, E. and Owens, J. and Papac, M. and
                      Garland, A. and Rumrill, C. and Chan, K. and Lundy, N. and
                      Kungl, H.},
      title        = {{L}attice-constant prediction and effect of vacancies in
                      aliovalently doped persovskites},
      journal      = {Journal of alloys and compounds},
      volume       = {644},
      issn         = {0925-8388},
      address      = {Lausanne},
      publisher    = {Elsevier},
      reportid     = {FZJ-2015-04512},
      pages        = {982 - 995},
      year         = {2015},
      abstract     = {Processing–structure relationships are at the heart of
                      materials science, and predictive tools are essential for
                      modern technological industries insofar as structure
                      dictates properties. Point defects can have a profound
                      effect on structure and consequently properties, but their
                      effect on crystal chemistry is still not generally known or
                      understood. None of the very few theoretical models which
                      exist for perovskites are suited to the doped and defective
                      ceramics most commonly used in commercial devices;
                      therefore, a new empirical approach is presented here. A
                      predictive model for the effective size of anions as well as
                      cation vacancies and ultimately the pseudocubic lattice
                      constant of such perovskites, based solely on published
                      ionic radii data, has been developed here. The model can
                      also be used to derive ionic radii of cations in twelvefold
                      coordination. Vacancies have an effective size due to both
                      bond relaxation and mutual repulsion of coordinating anions,
                      and as expected this size scales with the host cation
                      radius, but not in a straightforward way. The model is able
                      to predict pseudocubic lattice constants, calculate the
                      effective size of anions and cation vacancies, and identify
                      the effects of both cation ordering and second-order Jahn
                      Teller distortions. A lower limit on the tolerance factor of
                      stable oxide perovskites is proposed.},
      cin          = {IEK-9},
      ddc          = {670},
      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:000357143900138},
      doi          = {10.1016/j.jallcom.2015.04.213},
      url          = {https://juser.fz-juelich.de/record/202223},
}