Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction

Mg-containing species can “chemically trap” CO₂, and nesquehonite is one such metastable mineral. Its chemical formula has been debated for decades as Mg(HCO₃)(OH)⋅2 H₂O or MgCO₃ ⋅3 H₂O. The thermodynamics of the route to stable carbonates require knowledge of the captured CO₂ as either a carbonate or bicarbonate. To determine the precise atomic coordinates of hydrogens present, we combined solid-state ¹³C NMR lineshapes and REDOR with density functional theory and confirmation by neutron diffraction. The perturbation of ¹³C NMR lineshapes by nearby hydrogens is a persuasive indicator. More information can be found in the Research Article by S. E. Hayes and co-workers (DOI: 10.1002/chem.202203052).

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