A mechanism is proposed in terms of electrostatic and strain factors, for the formation of the interstitial anion clusters predicted from neutron diffraction work. Support is provided for the hypothesis by calculations using the HADES program for defect formation energies in ionic crystals. The calculations further indicate that the trivalent substitutional should be largely confined to the sites of maximum electrostatic stabilization with respect to the cluster.
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C. Richard A. Catlow (1973) studied this question.
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