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, 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. As a result, we also predict the existence of Na2HeO with a similar structure at pressures above 15 GPa.
- Authors:
-
[2];
[10];
[13];
- Nankai Univ., Tianjin (China); Center for High Pressure Science and Technology Advanced Research, Beijing (China); Stony Brook Univ., Stony Brook, NY (United States)
- Stony Brook Univ., Stony Brook, NY (United States); Skolkovo Institute of Science and Technology, Moscow (Russia); Moscow Institute of Physics and Technology, Moscow Region (Russia); Northwestern Polytechnical Univ., Xi'an (China); Carnegie Institute of Washington, Washington, D.C. (United States)
- Chinese Academy of Sciences, Anhui (China)
- Carnegie Institute of Washington, Washington, D.C. (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Carnegie Institute of Washington, Washington, D.C. (United States); Siberian Branch Russian Academy of Science, Novosibirsk (Russia)
- Moscow Institute of Physics and Technology, Moscow Region (Russia)
- Stony Brook Univ., Stony Brook, NY (United States)
- Univ. di Milano, Milan (Italy)
- RWTH Aachen Univ., Aachen (Germany)
- Nankai Univ., Tianjin (China); Stony Brook Univ., Stony Brook, NY (United States)
- Univ. of Chicago, Chicago, IL (United States)
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
- Utah State Univ., Logan, UT (United States); RUDN Univ., Moscow (Russia)
- Utah State Univ., Logan, UT (United States)
- Nankai Univ., Tianjin (China); Nanjing Univ., Nanjing (China)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1357332
- Report Number(s):
- LLNL-JRNL-680457
Journal ID: ISSN 1755-4330
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- 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:
- 36 MATERIALS SCIENCE; 58 GEOSCIENCES; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 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.
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. https://doi.org/10.1038/nchem.2716
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. https://doi.org/10.1038/nchem.2716. https://www.osti.gov/servlets/purl/1357332.
@article{osti_1357332,
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. As a result, we also predict the existence of Na2HeO with a similar structure at pressures above 15 GPa.},
doi = {10.1038/nchem.2716},
journal = {Nature Chemistry},
number = 5,
volume = 9,
place = {United States},
year = {Mon Feb 06 00:00:00 EST 2017},
month = {Mon Feb 06 00:00:00 EST 2017}
}
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Quantum Crystallography: Current Developments and Future Perspectives
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Structure Prediction Drives Materials Discovery
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- Apollo - University of Cambridge Repository
Helium-Iron Compounds at Terapascal Pressures.
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- Apollo - University of Cambridge Repository
Multiple superionic states in helium–water compounds
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- Apollo - University of Cambridge Repository
First steps towards a stable neon compound: observation and bonding analysis of [B 12 (CN) 11 Ne] −
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- Royal Society of Chemistry
Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
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Old puzzle of incommensurate crystal structure of calaverite AuTe$_2$ and predicted stability of novel AuTe compound
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Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom
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Prediction of the Reactivity of Argon with Xenon under High Pressures
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Reactivity of He with ionic compounds under high pressure
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How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account
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Advances in molecular mechanism of cardioprotection induced by helium
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