Abstract
A rigid-ion model has been developed for NaZr2P3O12 and structurally related compounds. The materials are treated as perfectly ionic, and the crystal cohesive energy is approximated by electrostatic and repulsive energy terms. Repulsive potential parameters λZr-O and λP-O have been evaluated from the equilibrium equations. Lattice parameters have been calculated for crystals with homovalent replacements for Na+ and Zr4+, and for the system Na1+xZr2SixP3−xO12 (0 ≤ x ≤ v3). The model correctly predicts increase or decrease in unit-cell volume with respect to that of the reference crystal but not the maximum in cell volume at x ∼ 2 in the sodium zirconium phosphosilicate system, which appears to arise from polarization effects.
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