Abstract
Theoretical structure factors F q of rhombohedral magnesite (MgCO 3 ) have been computed by quantum-mechanical periodic Hartree-Fock methods and compared with observed |F o | (literature data) and conventional F c (independent-spherical-atom model) values. The corresponding R oq , R oc and R qc agreement factors (overall values 2.03, 2.11 and 1.80%, respectively) are analysed versus sin(θ)/λ, showing the effects of chemical bonding and of experimental errors. Difference electron density maps Δ ρoq , Δ ρoc and Δ ρqc have been calculated for the CO 3 and the C-Mg planes. Features of the C-O covalent bonding and oxygen lone pair are compared and discussed.
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Schedule a callMore From: Acta Crystallographica Section A Foundations of Crystallography
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