NaZnF3 as a low-pressure analogue of MgSiO3

Abstract

Solid-state systems whose properties at high pressure (exceeding 1 GPa) mimic those of MgSiO3 are of large importance in the study of the interior of planets. By means of Density Functional Theory (DFT) calculations we studied the high pressure properties of a MgSiO3 analogue, NaZnF3. We reproduce the phase-transition sequence previously reported for this compound (GdFeO3 -> CaIrO3 -> La2S3), and predict that it should undergo a two-step dissociation: decomposition into a equimolar mixture of Na2ZnF4 and NaZn2F5 at 25.4 GPa, followed by a breakdown into ZnF2 and NaF at 66.8 GPa. These processes are analogous to those predicted for compressed MgSiO3. Moreover, both Na2ZnF4 and NaZn2F5 are isostructural with analogous phases from the Mg-Si-O system. We also find that both these novel compounds are thermodynamically stable at ambient conditions (Na2ZnF4) or at low pressure of 19 GPa (NaZn2F5). Our study indicates that NaZnF3 could serve as a good low-pressure analogue of MgSiO3 exhibiting the same sequence of phase transitions, and pressure induced decomposition, but at pressures an order of magnitude lower.

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