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Tossel 1980
Tossel, J.A. (1980). Theoretical study of structures, stabilities, and phase transitions in some metal dihalide and dioxide polymorphs. Journal of Geophysical Research 85: doi: 10.1029/JB080i011p06456. issn: 0148-0227.

A purely theoretical version of the ionic model is applied to the prediction of the bond distances and cohesive energies in Be, Mg, and Ca difluorides and dichlorides and in Si and Ti dioxides. The average error in predicted metal-anion nearest-neighbor distance is about 0.05 ¿. Perferred structure type is correctly predicted for the fluorides and oxides but not for the chlorides. The most significant discrepancies between calculated and experimental structures are the exaggerations of M-M distances across shared polyhedral edges in the calculated structures. Such discrepancies are probably the result of attractive interactions between the metal ions, which are ignored in our ionic model calculations. The rutile→fluorite phase transiton pressure predicted for MgF2 is 200--420 kbar, in qualitative agreement with the experimental value 330 kbar at 0K, while that predicted for SiO2 is about 3.9¿103 kbar, indicating that SiO2 will probably not undergo such a phase transition within the mantle of the earth.

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Journal
Journal of Geophysical Research
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American Geophysical Union
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