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Cation ordering in the magnesioferrite-qandilite (MgFe 2 O 4 -Mg 2 TiO 4 ) solid solution has been investigated using an interatomic potential model combined with Monte Carlo simulations. The dominant chemical interaction controlling the thermodynamic mixing behavior of the solid solution is a positive nearest-neighbor pairwise interaction between tetrahedrally coordinated Fe3+ and octahedrally coordinated Ti 4+  (J TO  FeTi ). The predicted cation distribution evolves gradually from the Néel-Chevalier model to the Akimoto model as a function of increasing J TO  FeTi , with J TO  FeTi  = 1000 ± 100 K providing an adequate description of both the temperature and composition dependence of the cation distribution and the presence of a miscibility gap. Although Mg is a good analog of Fe 2+  in end-member spinels, a comparison of model predictions for MgFe 2 O 4 -Mg 2 TiO 4  with observed cation ordering behavior in titanomagnetite (Fe 3 O 4 -Fe 2 TiO 4 ) demonstrates that the analog breaks down for Fe 3 O 4 -rich compositions, where a value of J TO  FeTi  closer to zero is needed to explain the observed cation distribution. It is proposed that screening of Ti 4+  by mobile charge carriers on the octahedral sublattice is responsible for the dramatic reduction in J TO  FeTi . If confirmed, this conclusion will have significant implications for attempts to create a realistic thermodynamic model of titanomagnetite.

american mineralogist

A computational model of cation ordering in the magnesioferrite-qandilite (MgFe 2 O 4 - Mg 2 TiO 4 ) solid solution and its potential application to titanomagnetite (Fe 3 O 4 -Fe 2 TiO 4 )