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Oxygen is thought to be an important light element in Earth’s core but the amount of oxygen in Earth’s core remains elusive. In addition, iron-rich iron oxides are of great interest and significance in the field of geoscience and condensed matter physics. Here, static calculations based on density functional theory demonstrate that  I 4/ mmm -Fe 2 O is dynamically and mechanically stable and becomes energetically favorable with respect to the assemblage of  hcp -Fe and    \documentclass[12pt]{minimal} 				\usepackage{amsmath} 				\usepackage{wasysym}  				\usepackage{amsfonts}  				\usepackage{amssymb}  				\usepackage{amsbsy} 				\usepackage{mathrsfs} 				\usepackage{upgreek} 				\setlength{\oddsidemargin}{-69pt} 				\begin{document}$$R\bar{3}m$$\end{document}   R   3  ¯   m-FeO above 270 GPa, which indicates that  I 4/ mmm -Fe 2 O can be a strong candidate phase for stable iron-rich iron oxides at high pressure, perhaps even at high temperature. The elasticity and anisotropy of  I 4/ mmm -(Fe x Ni 1−x ) 2 O at high pressures are also determined. Based on these results, we have derived the upper limit of oxygen to be 4.3 wt% in Earth’s lower outer core. On the other hand,  I 4/ mmm -(Fe x Ni 1−x ) 2 O with high  AV    S   is likely to exist in a super-Earth’s or an ocean planet’s solid core causing the locally seismic heterogeneity. Our results not only give some clues to explore and synthesize novel iron-rich iron oxides but also shed light on the fundamental information of oxygen in the planetary core.

Stability and anisotropy of (FexNi1−x)2O under high pressure and implications in Earth’s and super-Earths’ core