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(23)Na multiple-quantum MAS NMR of the perovskites NaNbO(3) and NaTaO(3)
- Source :
- Physical Chemistry Chemical Physics, Physical Chemistry Chemical Physics, 2006, 8 (29), pp.3423-31. ⟨10.1039/b604520k⟩, Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2006, 8 (29), pp.3423-31. ⟨10.1039/b604520k⟩
- Publication Year :
- 2006
-
Abstract
- International audience; The distorted perovskites NaTaO(3) and NaNbO(3) have been studied using (23)Na multiple-quantum (MQ) MAS NMR. NaTaO(3) was prepared by high temperature solid state synthesis and the NMR spectra are consistent with the expected room temperature structure of the material (space group Pbnm), with a single crystallographic sodium site. Two samples of NaNbO(3) were studied. The first, a commercially available sample which was annealed at 900 degrees C, showed two crystallographic sodium sites, as expected for the room temperature structure of the material (space group Pbcm). The second sample, prepared by a low temperature hydrothermal method, showed the presence of four sodium sites, two of which match the expected room temperature structure and the second pair, another polymorph of the material (space group P21ma). This is consistent with powder X-ray diffraction data which showed weak extra peaks which can be accounted for by the presence of this second polymorph. Density functional theory (DFT) calculations support our conclusions, and aid assignment of the NMR spectra. Finally, we discuss the measured NMR parameters in relation to other studies of sodium in high coordination sites in the solid state.
- Subjects :
- Models, Molecular
Magnetic Resonance Spectroscopy
Sodium
Niobium
Molecular Conformation
General Physics and Astronomy
chemistry.chemical_element
02 engineering and technology
Tantalum
[CHIM.INOR]Chemical Sciences/Inorganic chemistry
010402 general chemistry
01 natural sciences
Nuclear magnetic resonance
Hydrothermal synthesis
Computer Simulation
Physical and Theoretical Chemistry
Perovskite (structure)
Titanium
Chemical shift
Oxides
Nuclear magnetic resonance spectroscopy
Calcium Compounds
021001 nanoscience & nanotechnology
0104 chemical sciences
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
NMR spectra database
Crystallography
chemistry
Models, Chemical
X-ray crystallography
Quantum Theory
Density functional theory
Sodium Isotopes
0210 nano-technology
Subjects
Details
- ISSN :
- 14639076 and 14639084
- Volume :
- 8
- Issue :
- 29
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics : PCCP
- Accession number :
- edsair.doi.dedup.....e62b27f0c2e9deeeb84f117ca9f3ea92