Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2

Lu, Cheng; Amsler, Maximilian; Chen, Changfeng

doi:10.1103/PhysRevB.98.054102

Title: Unraveling the structure and bonding evolution of the newly discovered iron oxide ${FeO}_{2}$

Authors:: Lu, Cheng; Amsler, Maximilian; Chen, Changfeng

Publication Date:: 2018-08-06

Sponsoring Org.:: USDOE

OSTI Identifier:: 1463043

Grant/Contract Number:: NA0001982

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 5; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lu, Cheng, Amsler, Maximilian, and Chen, Changfeng. Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.054102.

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                    Lu, Cheng, Amsler, Maximilian, & Chen, Changfeng. Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2.  United States.  https://doi.org/10.1103/PhysRevB.98.054102

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                    Lu, Cheng, Amsler, Maximilian, and Chen, Changfeng. Mon .  
"Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2".  United States.  https://doi.org/10.1103/PhysRevB.98.054102.

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@article{osti_1463043,

  title        = {Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2},

  author       = {Lu, Cheng and Amsler, Maximilian and Chen, Changfeng},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.98.054102},

  journal      = {Physical Review B},

  number       = 5,

  volume       = 98,

  place        = {United States},

  year         = {2018},

  month        = {8}

}

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https://doi.org/10.1103/PhysRevB.98.054102

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Title: Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO 2

Citation Formats

Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones journal, November 2017

Generalized Gradient Approximation Made Simple journal, October 1996

CALYPSO: A method for crystal structure prediction journal, October 2012

Li-Filled, B-Substituted Carbon Clathrates journal, September 2015

Extraordinary Indentation Strain Stiffening Produces Superhard Tungsten Nitrides journal, September 2017

Element Lines: Bonding in the Ternary Gold Polyphosphides, Au 2 M P 2 with M = Pb, Tl, or Hg journal, February 2009

Projector augmented-wave method journal, December 1994

Computational searches for iron oxides at high pressures journal, October 2015

Deep penetration of molten iron into the mantle caused by a morphological instability journal, December 2012

Dehydrogenation of goethite in Earth’s deep lower mantle journal, January 2017

FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles journal, June 2016

Caesium in high oxidation states and as a p-block element journal, September 2013

The metallization and superconductivity of dense hydrogen sulfide journal, May 2014

Electronic states of R F e 2 O 4 ( R = Lu , Yb , Tm , Y ) mixed-valence compounds determined by soft x-ray absorption spectroscopy and x-ray magnetic circular dichroism journal, December 2014

Crystal structure prediction via particle-swarm optimization journal, September 2010

Unraveling Convoluted Structural Transitions in SnTe at High Pressure journal, March 2013

Local structure and spin transition in Fe 2 O 3 hematite at high pressure journal, July 2016

Charge order and three-site distortions in the Verwey structure of magnetite journal, December 2011

Structural metatransition of energetically tangled crystalline phases journal, January 2017

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations journal, August 1993

Superconductive sodalite-like clathrate calcium hydride at high pressures journal, April 2012

Powder Neutron Diffraction Study of Pyrolusite, β-MnO2 journal, January 1993

Structure of an Iron(II) Dioxygen Complex; A Model for Oxygen Carrying Hemeproteins journal, April 1974

Global Structural Optimization of Tungsten Borides journal, March 2013

Anomalous Stress Response of Ultrahard WB n Compounds journal, October 2015

In Situ Determination of the NiAs Phase of FeO at High Pressure and Temperature journal, December 1994

High-Pressure Electrides: The Chemical Nature of Interstitial Quasiatoms journal, March 2015

Reactions of xenon with iron and nickel are predicted in the Earth's inner core journal, April 2014

Superhard BC 3 in Cubic Diamond Structure journal, January 2015

First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal, May 1997

Structure of the metallic ζ -phase of oxygen and isosymmetric nature of the ε − ζ phase transition: Ab initio simulations journal, August 2007

Bonding in mixed halogen and hydrogen peroxides journal, January 1999

Unraveling the complexity of iron oxides at high pressure and temperature: Synthesis of Fe5O6 journal, June 2015

Unexpected 3+ valence of iron in FeO2, a geologically important material lying “in between” oxides and peroxides journal, October 2017

The Crystal Structure of Sodium Peroxide journal, June 1957

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds journal, June 2017

Discovery of the recoverable high-pressure iron oxide Fe4O5 journal, October 2011

Special points for Brillouin-zone integrations journal, June 1976

Novel Pressure-Induced Magnetic Transition in Magnetite ( Fe 3 O 4 ) journal, February 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Quasimolecules in Compressed Lithium journal, December 2016

Pressure-induced magnetoresistivity reversal in magnetite journal, November 2011

Electron Localization in Solid-State Structures of the Elements: the Diamond Structure journal, February 1992

Predicted Novel High-Pressure Phases of Lithium journal, January 2011

Substitutional Alloy of Bi and Te at High Pressure journal, April 2011

Sound Velocities of Hot Dense Iron: Birch's Law Revisited journal, June 2005

The role of vacancies and local distortions in the design of new phase-change materials journal, December 2006

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

Metal-insulator transition and the role of electron correlation in FeO 2 journal, February 2017

A FORTRAN program to calculate seismic anisotropy from the lattice preferred orientation of minerals journal, January 1990

Structural complexity of simple Fe2O3 at high pressures and temperatures journal, February 2016

Structural Studies of Rutile-Type Metal Dioxides journal, June 1997

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Chromium dioxide: High pressure synthesis and bond lengths journal, February 1972

Title: Unraveling the structure and bonding evolution of the newly discovered iron oxide ${FeO}_{2}$

Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones
journal, November 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

CALYPSO: A method for crystal structure prediction
journal, October 2012

Li-Filled, B-Substituted Carbon Clathrates
journal, September 2015

Extraordinary Indentation Strain Stiffening Produces Superhard Tungsten Nitrides
journal, September 2017

Element Lines: Bonding in the Ternary Gold Polyphosphides, Au ₂ M P ₂ with M = Pb, Tl, or Hg
journal, February 2009

Projector augmented-wave method
journal, December 1994

Computational searches for iron oxides at high pressures
journal, October 2015

Deep penetration of molten iron into the mantle caused by a morphological instability
journal, December 2012

Dehydrogenation of goethite in Earth’s deep lower mantle
journal, January 2017

FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles
journal, June 2016

Caesium in high oxidation states and as a p-block element
journal, September 2013

The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014

Electronic states of $R F e_{2} O_{4} (R = Lu, Yb, Tm, Y)$ mixed-valence compounds determined by soft x-ray absorption spectroscopy and x-ray magnetic circular dichroism
journal, December 2014

Crystal structure prediction via particle-swarm optimization
journal, September 2010

Unraveling Convoluted Structural Transitions in SnTe at High Pressure
journal, March 2013

Local structure and spin transition in ${Fe}_{2} O_{3}$ hematite at high pressure
journal, July 2016

Charge order and three-site distortions in the Verwey structure of magnetite
journal, December 2011

Structural metatransition of energetically tangled crystalline phases
journal, January 2017

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012

Powder Neutron Diffraction Study of Pyrolusite, β-MnO2
journal, January 1993

Structure of an Iron(II) Dioxygen Complex; A Model for Oxygen Carrying Hemeproteins
journal, April 1974

Global Structural Optimization of Tungsten Borides
journal, March 2013

Anomalous Stress Response of Ultrahard ${WB}_{n}$ Compounds
journal, October 2015

In Situ Determination of the NiAs Phase of FeO at High Pressure and Temperature
journal, December 1994

High-Pressure Electrides: The Chemical Nature of Interstitial Quasiatoms
journal, March 2015

Reactions of xenon with iron and nickel are predicted in the Earth's inner core
journal, April 2014

Superhard ${BC}_{3}$ in Cubic Diamond Structure
journal, January 2015

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Structure of the metallic $ζ$ -phase of oxygen and isosymmetric nature of the $ε − ζ$ phase transition: Ab initio simulations
journal, August 2007

Bonding in mixed halogen and hydrogen peroxides
journal, January 1999

Unraveling the complexity of iron oxides at high pressure and temperature: Synthesis of Fe₅O₆
journal, June 2015

Unexpected 3+ valence of iron in FeO2, a geologically important material lying “in between” oxides and peroxides
journal, October 2017

The Crystal Structure of Sodium Peroxide
journal, June 1957

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
journal, June 2017

Discovery of the recoverable high-pressure iron oxide Fe4O5
journal, October 2011

Special points for Brillouin-zone integrations
journal, June 1976

Novel Pressure-Induced Magnetic Transition in Magnetite ( ${Fe}_{3} O_{4}$ )
journal, February 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Quasimolecules in Compressed Lithium
journal, December 2016

Pressure-induced magnetoresistivity reversal in magnetite
journal, November 2011

Electron Localization in Solid-State Structures of the Elements: the Diamond Structure
journal, February 1992

Predicted Novel High-Pressure Phases of Lithium
journal, January 2011

Substitutional Alloy of Bi and Te at High Pressure
journal, April 2011

Sound Velocities of Hot Dense Iron: Birch's Law Revisited
journal, June 2005

The role of vacancies and local distortions in the design of new phase-change materials
journal, December 2006

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Metal-insulator transition and the role of electron correlation in ${FeO}_{2}$
journal, February 2017

A FORTRAN program to calculate seismic anisotropy from the lattice preferred orientation of minerals
journal, January 1990

Structural complexity of simple Fe2O3 at high pressures and temperatures
journal, February 2016

Structural Studies of Rutile-Type Metal Dioxides
journal, June 1997

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Chromium dioxide: High pressure synthesis and bond lengths
journal, February 1972