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We predict a new candidate high-temperature high-pressure structure ofFeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithmwithin DFT+U that we call post-perovskite II (PPv-II). An exhaustive searchfound no other competitive candidate structures with ABO$_3$ composition. Wecompared the X-ray diffraction (XRD) pattern of FeSiO$_3$ PPv-II withexperimental results of the recently reported H-phase of (Fe,Mg)SiO$_3$. Theintensities and positions of two main X-ray diffraction peaks of PPv-IIFeSiO$_3$ compare well with those of the H-phase. We also calculated the staticequation of state, the enthalpy and the bulk modulus of the PPv-II phase andcompared it with those of perovskite (Pv) and post-perovskite (PPv) phases ofFeSiO$_3$. According to the static DFT+U computations the PPv-II phase ofFeSiO$_3$ is less stable than Pv and PPv phases under lower mantle pressureconditions at 0 K and has a higher volume. PPv-II may be entropicallystabilized, and may be a stable phase in Earth$'$s lower mantle, coexistingwith $\alpha$-PbO$_2$ (Columbite-structured) silica and perovskite, or withmagnesiowustite or ferropericlase, depending on bulk composition.

Prediction of a new potential high-pressure structure of FeSiO$_3$