Theoretical structure factors Fq of rhombohedral magnesite (MgCO3) have been computed by quantum-mechanical periodic Hartree-Fock methods and compared with observed |Fo| (literature data) and conventional Fc (independent-spherical-atom model) values. The corresponding Roq, Roc and Rqc 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 Δρoq, ΔρOC and Δρqc have been calculated for the CO3 and the C - O - Mg planes. Features of the C - O covalent bonding and oxygen lone pair are compared and discussed.

Theoretical structure factors and electron density of magnesite (MgCO3) / M. Catti, A. Pavese. - In: ACTA CRYSTALLOGRAPHICA. SECTION A, FOUNDATIONS OF CRYSTALLOGRAPHY. - ISSN 0108-7673. - 52:3(1996 May), pp. 413-418. [10.1107/S0108767395017181]

Theoretical structure factors and electron density of magnesite (MgCO3)

A. Pavese
Ultimo
1996

Abstract

Theoretical structure factors Fq of rhombohedral magnesite (MgCO3) have been computed by quantum-mechanical periodic Hartree-Fock methods and compared with observed |Fo| (literature data) and conventional Fc (independent-spherical-atom model) values. The corresponding Roq, Roc and Rqc 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 Δρoq, ΔρOC and Δρqc have been calculated for the CO3 and the C - O - Mg planes. Features of the C - O covalent bonding and oxygen lone pair are compared and discussed.
Settore GEO/06 - Mineralogia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/179542
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