Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 108, Issue 42, Pages 17281-17285Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1107573108
Keywords
solid Earth; mineral physics; extreme conditions; density functional theory
Categories
Funding
- Department of Energy-National Nuclear Security Administration (NNSA) Cooperative Agreement [DE-FC52-06NA262740]
- National Science Foundation-Earth Sciences [EAR-0622171]
- Department of Energy (DOE)-Geosciences [DE-FG02-94ER14466]
- Carnegie Institution of Washington
- Carnegie/DOE Alliance Center
- UNLV
- Lawrence Livermore National Laboratory through DOE-NNSA
- DOE-Basic Energy Services (BES)
- National Science Foundation
- DOE-BES [DE-AC02-06CH11357]
- Los Alamos National Lab within Department of Energy's Fuel Cycle Research and Development
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Phases of the iron-oxygen binary system are significant to most scientific disciplines, directly affecting planetary evolution, life, and technology. Iron oxides have unique electronic properties and strongly interact with the environment, particularly through redox reactions. The iron-oxygen phase diagram therefore has been among the most thoroughly investigated, yet it still holds striking findings. Here, we report the discovery of an iron oxide with formula Fe4O5, synthesized at high pressure and temperature. The previously undescribed phase, stable from 5 to at least 30 GPa, is recoverable to ambient conditions. First-principles calculations confirm that the iron oxide here described is energetically more stable than FeO + Fe3O4 at pressure greater than 10 GPa. The calculated lattice constants, equation of states, and atomic coordinates are in excellent agreement with experimental data, confirming the synthesis of Fe4O5. Given the conditions of stability and its composition, Fe4O5 is a plausible accessory mineral of the Earth's upper mantle. The phase has strong ferrimagnetic character comparable to magnetite. The ability to synthesize the material at accessible conditions and recover it at ambient conditions, along with its physical properties, suggests a potential interest in Fe4O5 for technological applications.
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