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31P MAS NMR and DFT study of crystalline phosphate matrices

Laura Martel 1 Attila Kovacs 1 Karin Popa 1 Damien Bregiroux 2 Thibault Charpentier 3
2 LCMCP-RMES - Reactive Materials for Electrochemical Systems
LCMCP-MHN - Matériaux Hybrides et Nanomatériaux
3 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : We present the study of the phosphorus local environment by using 31 P MAS NMR in a series of seven double monophosphates M II M IV (PO 4) 2 (M II and M IV being divalent and tetravalent cations, respectively) of yavapaiite and low-yavapaiite type crystal structures. Solid-state and cluster DFT calculations were found to be efficient for predicting the 31 P isotropic chemical shift and chemical shift anisotropy. To achieve this performance, however, a proper computational optimisation of the experimental structural data was required. From the three optimisation methods tested, the full optimisation provided the best reference structure for the calculation of the NMR parameters of the studied phosphates. Also, a better prediction of the chemical shifts was possible by using a correction to the GIPAW calculated shielding.
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Laura Martel, Attila Kovacs, Karin Popa, Damien Bregiroux, Thibault Charpentier. 31P MAS NMR and DFT study of crystalline phosphate matrices. Solid State Nuclear Magnetic Resonance, Elsevier, 2020, 105, pp.101638, 1-9. ⟨10.1016/j.ssnmr.2019.101638⟩. ⟨hal-02384314⟩

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