Abstract
The framework structure and extraframework atoms of calcined and dehydrated cancrinite synthesized in 1,3-butanediol are characterized by powder neutron diffraction and 23Na nuclear magnetic resonance (NMR) spectroscopy. The cancrinite structure is refined in the hexagonal space group P6 3 (No. 173) with lattice parameters a=12.659 Å and c=5.153 Å. Carbonate anions are found occluded in the pores of the cancrinite structure. Although there are two different crystallographic cation sites found by the Rietveld refinement, there are three peaks in the 23Na magic-angle spinning (MAS) NMR spectrum. These peaks correspond to sodium cations found in site I inside the cancrinite cages, cations in site II inside the cancrinite pore without neighboring carbonates, and cations in site II with neighboring carbonates. Quadrupole coupling constants (QCC) obtained by a simple point-charge model agree well with the simulation of the 23Na MAS NMR spectra.
Published Version
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