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Gautier, R., Fourre, Y., Furet, E., Gautier, R. & Le Fur, E. (2015) Analysis and Prediction of Stacking Sequences in Intercalated Lamellar Vanadium Phosphates. Eur. J. Inorg. Chem. 1941–1945.
Added by: Laurent Cournède (2016-03-10 18:36:41) |
| Type de référence: Article DOI: 10.1002/ejic.201403210 Numéro d'identification (ISBN etc.): 1434-1948 Clé BibTeX: Gautier2015 Voir tous les détails bibliographiques  |
Catégories: MIOPS Mots-clés: Alkali, crystal-structure, Density functional calculations, dihydrate, hydrate, Hydrothermal synthesis, magnetic-properties, metals, sr, Stacking sequences, structural-characterization, Vanadium phosphates Créateurs: Fourre, Furet, Gautier, Gautier, Le Fur Collection: Eur. J. Inorg. Chem. |
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| Résumé |
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An approach is presented that enables the analysis and prediction of stacking sequences in intercalated lamellar vanadium phosphates. A comparison of previously reported vanadium phosphates reveals two modes of intercalation: (i) 3d transition metal ions intercalated between VOPO4 layers and (ii) alkali/alkaline earth metal ions between VOPO4H2O layers. Both intercalations were investigated using DFT calculations in order to understand the relative shifts of the vanadium phosphate layers. These calculations in addition to an analysis of the stacking sequences in previously reported materials enable the prediction of the crystal structures of M-x(VOPO4)yH(2)O (M = Cs+, Cd2+ and Sn2+). Experimental realization and structural determination of Cd(VOPO4)(2)4H(2)O by single-crystal X-ray diffraction confirmed the predicted stacking sequences.
Added by: Laurent Cournède |