Analysis and Prediction of Stacking Sequences in Intercalated Lamellar Vanadium Phosphates

作者：Gautier Romain; Fourre Yoann; Furet Eric; Gautier Regis; Le Fur Eric

来源：European Journal of Inorganic Chemistry, 2015, 2015(11): 1941-1945.

DOI：10.1002/ejic.201403210

• Density functional calculations
• Hydrothermal synthesis
• Stacking sequences
• Vanadium phosphates

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.

• 出版日期2015-4