Article Dans Une Revue (Data Paper) Faraday Discussions Année : 2025

Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography

Wassilios Papawassiliou
Subhradip Paul
Ivan Hung
Zhehong Gan
Amrit Venkatesh
W. Trent Trent Franks
David Gajan
Gaël de Paëpe

Résumé

Octacalcium phosphate (OCP, Ca8(PO4)4(HPO4)2$5H2O) is a notable calcium phosphate due to its biocompatibility, making it a widely studied material for bone substitution. It is known to be a precursor of bone mineral, but its role in biomineralisation remains unclear. While the structure of OCP has been the subject of thorough investigations (including using Rietveld refinements of X-ray diffraction data, and NMR crystallography studies), important questions regarding the symmetry and H-bonding network in the material remain. In this study, it is shown that OCP undergoes a lowering of symmetry below 200 K, evidenced by 1 H, 17O, 31P and 43Ca solid-state NMR experiments. Using ab initio molecular-dynamics (MD) simulations and gauge including projected augmented wave (GIPAW) DFT calculations of NMR parameters, the presence of rapid motions of the water molecules in the crystal cell at room temperature is proved. This information leads to an improved description of the OCP structure at both low and ambient temperatures, and helps explain long-standing issues of symmetry. Remaining challenges related to the understanding of the structure of OCP are then discussed.

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Chimie Matériaux
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Dates et versions

hal-04930142 , version 1 (05-02-2025)

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Adam Nelson, Wassilios Papawassiliou, Subhradip Paul, Sabine Hediger, Ivan Hung, et al.. Temperature-induced mobility in octacalcium phosphate impacts crystal symmetry: water dynamics studied by NMR crystallography. Faraday Discussions, 2025, 255, pp.451-482. ⟨10.1039/D4FD00108G⟩. ⟨hal-04930142⟩
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