A stable compound of helium and sodium at high pressure

doi:10.1038/nchem.2716

Title: A stable compound of helium and sodium at high pressure

Abstract

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na ₂He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na ₈ cubes. We also predict the existence of Na ₂HeO with a similar structure at pressures above 15 GPa.

Authors:

Dong, Xiao;

; Goncharov, Alexander F.; Stavrou, Elissaios; Lobanov, Sergey; Saleh, Gabriele; Qian, Guang-Rui; Zhu, Qiang; Gatti, Carlo; Deringer, Volker L.; Dronskowski, Richard;

; Prakapenka, Vitali B.; Konôpková, Zuzana;

; Boldyrev, Alexander I.; Wang, Hui-Tian

Publication Date:: 2017-02-06

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Org.:: National Science Foundation (NSF); Defense Advanced Research Projects Agency (DARPA)

OSTI Identifier:: 1355028

Resource Type:: Journal Article

Journal Name:: Nature Chemistry

Additional Journal Information:: Journal Volume: 9; Journal Issue: 5; Journal ID: ISSN 1755-4330

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: ENGLISH

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemical physics; electron transfer; solid-state chemistry

Citation Formats


                    Dong, Xiao, Oganov, Artem R., Goncharov, Alexander F., Stavrou, Elissaios, Lobanov, Sergey, Saleh, Gabriele, Qian, Guang-Rui, Zhu, Qiang, Gatti, Carlo, Deringer, Volker L., Dronskowski, Richard, Zhou, Xiang-Feng, Prakapenka, Vitali B., Konôpková, Zuzana, Popov, Ivan A., Boldyrev, Alexander I., and Wang, Hui-Tian. A stable compound of helium and sodium at high pressure.  United States: N. p., 2017. 
        Web.  doi:10.1038/nchem.2716.

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                    Dong, Xiao, Oganov, Artem R., Goncharov, Alexander F., Stavrou, Elissaios, Lobanov, Sergey, Saleh, Gabriele, Qian, Guang-Rui, Zhu, Qiang, Gatti, Carlo, Deringer, Volker L., Dronskowski, Richard, Zhou, Xiang-Feng, Prakapenka, Vitali B., Konôpková, Zuzana, Popov, Ivan A., Boldyrev, Alexander I., & Wang, Hui-Tian. A stable compound of helium and sodium at high pressure.  United States.  doi:10.1038/nchem.2716.

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                    Dong, Xiao, Oganov, Artem R., Goncharov, Alexander F., Stavrou, Elissaios, Lobanov, Sergey, Saleh, Gabriele, Qian, Guang-Rui, Zhu, Qiang, Gatti, Carlo, Deringer, Volker L., Dronskowski, Richard, Zhou, Xiang-Feng, Prakapenka, Vitali B., Konôpková, Zuzana, Popov, Ivan A., Boldyrev, Alexander I., and Wang, Hui-Tian. Mon .  
        "A stable compound of helium and sodium at high pressure".  United States.  doi:10.1038/nchem.2716.

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@article{osti_1355028,

  title        = {A stable compound of helium and sodium at high pressure},

  author       = {Dong, Xiao and Oganov, Artem R. and Goncharov, Alexander F. and Stavrou, Elissaios and Lobanov, Sergey and Saleh, Gabriele and Qian, Guang-Rui and Zhu, Qiang and Gatti, Carlo and Deringer, Volker L. and Dronskowski, Richard and Zhou, Xiang-Feng and Prakapenka, Vitali B. and Konôpková, Zuzana and Popov, Ivan A. and Boldyrev, Alexander I. and Wang, Hui-Tian},

  abstractNote = {Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na8 cubes. We also predict the existence of Na2HeO with a similar structure at pressures above 15 GPa.},

  doi          = {10.1038/nchem.2716},

  journal      = {Nature Chemistry},

  issn         = {1755-4330},

  number       = 5,

  volume       = 9,

  place        = {United States},

  year         = {2017},

  month        = {2}

}

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DOI: 10.1038/nchem.2716

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Title: A stable compound of helium and sodium at high pressure

Abstract

Citation Formats

Effective ionic radii in oxides and fluorides journal, May 1969

Generalized Gradient Approximation Made Simple journal, October 1996

Massenspektrographische Untersuchungen an Wasserstoff- und Heliumkanalstrahlen (H3+, H2−, HeH+, HeD+, He−) journal, January 1939

Unexpected Stable Stoichiometries of Sodium Chlorides journal, December 2013

High Pressure Electrides: A Predictive Chemical and Physical Theory journal, February 2014

Equation of state and phase diagram of solid He 4 from single-crystal x-ray diffraction over a large P - T domain journal, October 1993

Projector augmented-wave method journal, December 1994

The Principles Determining the Structure of Complex Ionic Crystals journal, April 1929

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Stable structures of He and H 2 O at high pressure journal, January 2015

”Developing paradigms of chemical bonding: adaptive natural density partitioning journal, January 2008

CHEMISTRY: Electrons as Anions journal, August 2003

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory journal, May 2012

High-pressure Raman spectroscopy of diamond anvils to 250GPa: Method for pressure determination in the multimegabar pressure range journal, October 2004

Stability of xenon oxides at high pressures journal, November 2012

Natural hybrid orbitals journal, September 1980

Electrides: Early Examples of Quantum Confinement journal, October 2009

Xenon Suboxides Stable under Pressure journal, November 2014

Explicit, First-Principles Tight-Binding Theory journal, December 1984

High pressure measurements of the He-Ne binary phase diagram at 296 K: Evidence for the stability of a stoichiometric Ne(He ) 2 solid journal, January 1993

High-pressure x-ray diffraction on potassium and rubidium up to 50 GPa journal, November 1994

Prediction of a Metastable Helium Compound: HHeF journal, July 2000

Binding Energies in Atomic Negative Ions: II journal, July 1985

Ionic high-pressure form of elemental boron journal, January 2009

High-pressure melting curve of helium and neon: Deviations from corresponding states theory journal, June 2010

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Spectroscopic Detection of the LiHe Molecule journal, April 2013

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

X-ray diffraction investigations of CaF 2 at high pressure journal, October 1992

Pressure calibration of diamond anvil Raman gauge to 310GPa journal, August 2006

Self-consistent G W calculations for semiconductors and insulators journal, June 2007

Optical and electronic properties of dense sodium journal, May 2011

The properties of hydrogen and helium under extreme conditions journal, November 2012

Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG = Xe, Kr, Ar) Compounds under Pressure journal, November 2015

Interstitial Electronic Localization journal, July 2008

Towards a generalized vision of oxides: disclosing the role of cations and anions in determining unit-cell dimensions journal, May 2010

Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea journal, December 1994

Structural Diversity of Sodium journal, May 2008

Metallic helium in massive planets journal, August 2008

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems journal, January 2013

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

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

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

Transparent dense sodium journal, March 2009

Melting of Dense Sodium journal, May 2005

Pressure-induced bonding and compound formation in xenon–hydrogen solids journal, November 2009

Effective ionic radii in oxides and fluorides
journal, May 1969

Generalized Gradient Approximation Made Simple
journal, October 1996

Massenspektrographische Untersuchungen an Wasserstoff- und Heliumkanalstrahlen (H3+, H2−, HeH+, HeD+, He−)
journal, January 1939

Unexpected Stable Stoichiometries of Sodium Chlorides
journal, December 2013

High Pressure Electrides: A Predictive Chemical and Physical Theory
journal, February 2014

Equation of state and phase diagram of solid ${}^{4}{He}$ from single-crystal x-ray diffraction over a large P - T domain
journal, October 1993

Projector augmented-wave method
journal, December 1994

The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Stable structures of He and $H_{2} O$ at high pressure
journal, January 2015

”Developing paradigms of chemical bonding: adaptive natural density partitioning
journal, January 2008

CHEMISTRY: Electrons as Anions
journal, August 2003

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory
journal, May 2012

High-pressure Raman spectroscopy of diamond anvils to 250GPa: Method for pressure determination in the multimegabar pressure range
journal, October 2004

Stability of xenon oxides at high pressures
journal, November 2012

Natural hybrid orbitals
journal, September 1980

Electrides: Early Examples of Quantum Confinement
journal, October 2009

Xenon Suboxides Stable under Pressure
journal, November 2014

Explicit, First-Principles Tight-Binding Theory
journal, December 1984

High pressure measurements of the He-Ne binary phase diagram at 296 K: Evidence for the stability of a stoichiometric Ne(He $)_{2}$ solid
journal, January 1993

High-pressure x-ray diffraction on potassium and rubidium up to 50 GPa
journal, November 1994

Prediction of a Metastable Helium Compound: HHeF
journal, July 2000

Binding Energies in Atomic Negative Ions: II
journal, July 1985

Ionic high-pressure form of elemental boron
journal, January 2009

High-pressure melting curve of helium and neon: Deviations from corresponding states theory
journal, June 2010

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Spectroscopic Detection of the LiHe Molecule
journal, April 2013

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

X-ray diffraction investigations of CaF ₂ at high pressure
journal, October 1992

Pressure calibration of diamond anvil Raman gauge to 310GPa
journal, August 2006

Self-consistent $G W$ calculations for semiconductors and insulators
journal, June 2007

Optical and electronic properties of dense sodium
journal, May 2011

The properties of hydrogen and helium under extreme conditions
journal, November 2012

Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG = Xe, Kr, Ar) Compounds under Pressure
journal, November 2015

Interstitial Electronic Localization
journal, July 2008

Towards a generalized vision of oxides: disclosing the role of cations and anions in determining unit-cell dimensions
journal, May 2010

Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea
journal, December 1994

Structural Diversity of Sodium
journal, May 2008

Metallic helium in massive planets
journal, August 2008

Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems
journal, January 2013

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

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

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

Transparent dense sodium
journal, March 2009

Melting of Dense Sodium
journal, May 2005

Pressure-induced bonding and compound formation in xenon–hydrogen solids
journal, November 2009