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Prediction of enthalpy of formation based on refined crystal structures of multisite compounds; Part 1, Theories and examples


Prediction of enthalpy of formation based on refined crystal structures of multisite compounds; Part 1, Theories and examples



Geochimica et Cosmochimica Acta 58(19): 4049-4063



ISSN/ISBN: 0016-7037

DOI: 10.1016/0016-7037(94)90266-6

The method of prediction of enthalpy of formation is based on the parameter HO2 cation (comp). The calculation of this parameter requires the knowledge of crystallographical and optical properties of minerals: refractive index, molecular volume, average distances, and shortest bond lengths of cation-oxygen, in all sites involved in the compounds. From the initial work on the two oxides minerals and extended to three oxide and three site bearing compounds valid for sites occupied by a single cation, the generalisation of the method of prediction to multisite compounds has been undertaken by proposing some new considerations in the calculation of Hf,oxideso which are the following: 1.1) make the distinction between sites occupied either by one either by more than one cation;2.2) use a new formulation of the parameter HO2 cation (comp) of sites occupied by more than one cation;3.3) consider the existence in some polyhedra, of extra long bond length cation oxygen;4.4) take into consideration the nonoxygen bridges between two nearest neighbor polyhedra, necessary to the calculation of the enthalpy of formation from the constituent oxides;5.5) introduce an evaluation of the prediction error related to the error standard deviation of measured bond lengths.

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Accession: 019771721

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