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.
Titolo: | Theoretical structure factors and electron density of magnesite (MgCO3) |
Autori: | PAVESE, ALESSANDRO (Ultimo) |
Settore Scientifico Disciplinare: | Settore GEO/06 - Mineralogia |
Data di pubblicazione: | mag-1996 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1107/S0108767395017181 |
Appare nelle tipologie: | 01 - Articolo su periodico |