Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

A multi-technique investigation involving X-ray diffraction, solid-state NMR and first-principle calculations was carried out on the aluminophosphate material AlPO4-15. A synchrotron X-ray single-crystal diffraction study was carried out on the same sample as that used in solid-state NMR studies. The model from the single crystal study, together with a model from a literature high resolution study of the same material, was used as starting points for the first-principles calculations of the NMR parameters. This enabled the 31P and 27Al NMR spectra to be unambiguously assigned and all the NMR parameters calculated agreed well with the experimental spectra even without relaxing the X-ray derived structural models.

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