Abstract
In this paper we deal with the incorporation of Fe 3+ into the framework of AlPO 4-5. Calculations were performed using energy minimization techniques. Two cases were taken into account: one Fe 3+ ion in the full unit cell (Al 3+/Fe 3+=23/1) and one Fe 3+ in the asymmetric unit cell (Al 3+/Fe 3+=5/1). In both cases the energy difference between the configurations studied is small, which demonstrates an hexagonal pseudo-symmetry. The substitution produces distortion around the Fe atom and strong variation in cell parameters; this variation is highly dependent on the substituted site. The results show that Fe 3+ in tetrahedral sites destabilizes, but does not disrupt, the structure.
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