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Analysis and Prediction of Stacking Sequences in Intercalated Lamellar Vanadium Phosphates
Author(s) -
Gautier Romain,
Fourré Yoann,
Furet Eric,
Gautier Régis,
Le Fur Eric
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201403210
Subject(s) - stacking , vanadium , lamellar structure , intercalation (chemistry) , crystallography , alkali metal , crystal structure , octahedron , ion , phosphate , materials science , metal , transition metal , inorganic chemistry , alkaline earth metal , x ray crystallography , diffraction , chemistry , physics , metallurgy , organic chemistry , optics , catalysis , biochemistry
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 VOPO 4 layers and (ii) alkali/alkaline earth metal ions between VOPO 4 · H 2 O 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 (VOPO 4 ) · y H 2 O (M = Cs + , Cd 2+ and Sn 2+ ). Experimental realization and structural determination of Cd(VOPO 4 ) 2 · 4H 2 O by single‐crystal X‐ray diffraction confirmed the predicted stacking sequences.