27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of beta-Ba3AlF9 - Le Mans Université Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2006

27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of beta-Ba3AlF9

Résumé

27Al quadrupolar parameters are determined for the three aluminium sites in β-Ba3AlF9 from the reconstruction of experimental SATRAS and MQ-MAS NMR spectra. These quadrupolar parameters are then computed using the DFT linearized augmented plane wave method implemented in the WIEN2k code. A fine agreement between experimental and calculated values is obtained only after optimizing the β-Ba3AlF9 structure. The optimized structure is more satisfactory than the previously published one from a crystallographic point of view (bond lengths and angles). This approach which allows to refine crystallographic structures especially when they lack accuracy may be extendable to other compounds containing quadrupolar nuclei.

Dates et versions

hal-00186104 , version 1 (07-11-2007)

Identifiants

Citer

Monique Body, Gilles Silly, Christophe Legein, Jean-Yves Buzaré, Florent Calvayrac, et al.. 27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of beta-Ba3AlF9. Chemical Physics Letters, 2006, 424 (4-6), pp.321-326. ⟨10.1016/j.cplett.2006.04.091⟩. ⟨hal-00186104⟩
95 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More