Title

Unraveling the Structure and Bonding Evolution of the Newly Discovered Iron Oxide FeO2

Document Type

Article

Publication Date

8-6-2018

Publication Title

Physical Review B

Volume

95

Issue

5

First page number:

1

Last page number:

7

Abstract

Recently reported synthesis of FeO2 at high pressure has stimulated great interest in exploring this new iron oxide and elucidating its properties. Here, we present a systematic computational study of crystal structure, chemical bonding, and sound velocity of FeO2 in a wide range of pressure. Our results establish thermodynamic stability of the experimentally observed pyrite phase (P-phase) of FeO2 at pressures above 74 GPa and unveil two metastable FeO2 phases in Pbcn and P4(2)/mnm symmetry at lower pressures. Simulated x-ray diffraction (XRD) spectra of Pbcn and P4(2)/mnm FeO2 match well with measured XRD data of the decompression products of P-phase FeO2, providing compelling evidence for the presence of these metastable phases. Energetic calculations reveal unusually soft O-O bonds in P-phase FeO2 stemming from a low-frequency libration mode of FeO6 octahedra, rendering the O-O bond length highly sensitive to computational and physical environments. Calculated sound-velocity profiles of P-phase FeO2 are markedly different from those of the Pbcn and P4(2)/mnm phases, underscoring their distinct seismic signatures. Our findings offer insights for understanding the rich structural, bonding, and elastic behaviors of this newly discovered iron oxide.

Disciplines

Physics

Language

English

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