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

ABSTRACT: 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 ¹H, ¹⁷O, ³¹P and ⁴³Ca solid-state NMR experiments. Using ab i

SUBMITTER: Nelson A 

PROVIDER: S-EPMC11710991 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature