Structural Study of Selenium and Arsenic Substitution in Calcite

AURELIO, G.; A. FERNANDEZ MARTINEZ; G. J. CUELLO; G. ROMAN-ROSS; L. CHARLET; I. ALLIOT

Zaragoza, España

Congreso; XXVIII Reunión de la Sociedad Española de Mineralogía y XXI Reunión de la Sociedad Española de Arcillas; 2008

Universidad de Zaragoza

In this work we present the results of a crystallographic study of synthetic calcite co-precipitated with arsenic and selenium at different concentrations and pH values. Our aim is to study by different theoretical and experimental methods whether Se(IV,VI) and As(III,V) can be incorporated to bulk calcite by substitution. We have performed neutron diffraction (ND) and X-ray diffraction (XRD) experiments, extended X-ray absorption fine structure spectroscopy (EXAFS) with synchrotron radiation and a theoretical modelling of the crystallographic structure using ab-initio simulations based on the density functional theory (DFT).