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Article
Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation
The Journal of Physical Chemistry C (2013)
  • Chiara Ferrara, University of Pavia
  • Cristina Tealdi, University of Modena and Reggio Emilia,
  • Alfonso Pedone, University of Modena and Reggio Emilia,
  • Maria C. Menziani, University of Modena and Reggio Emilia,
  • Aaron J. Rossini, Institut des Sciences Analytiques
  • Guido Pintacuda, Institut des Sciences Analytiques
  • Piercarlo Mustraelli, University of Pavia
Abstract
LaSrAl3O7 belongs to the family of M2T1(1)T2(2)O7 compounds with tetragonal melilite-like layered structure. In such compounds the local structure and properties may be very different from the average ones, mainly due to cationic disorder on the M site. In this work, solid-state27Al NMR spectroscopy and periodic density functional theory calculations were used to highlight the differences between local and average order in the LaSrAl3O7 crystal. The 27Al isotropic chemical shifts and quadrupolar coupling constants were computed by employing the gauge including projector augmented wave (GIPAW) and PAW formalisms, respectively. An impressive linear relationship between the computed quadrupolar coupling constant CQ and the Al tetrahedra (T1, T2) distortion was observed. In particular, our calculations showed that the distortion of the T2 environment is determined by the La/Sr speciation around the apical nonbridging oxygen.
Publication Date
October 30, 2013
DOI
10.1021/jp403022j
Publisher Statement
Reprinted (adapted) with permission from The Journal of Physical Chemistry C, 117(45); 23451-23458. Doi: 10.1021/jp403022j. Copyright 2013 American Chemical Society.
Citation Information
Chiara Ferrara, Cristina Tealdi, Alfonso Pedone, Maria C. Menziani, et al.. "Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation" The Journal of Physical Chemistry C Vol. 117 Iss. 45 (2013) p. 23451 - 23458
Available at: http://works.bepress.com/aaron-rossini/14/