Journal
NATURE CHEMISTRY
Volume 9, Issue 5, Pages 440-445Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/NCHEM.2716
Keywords
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Funding
- China Scholarship Council [201206200030]
- NSAF [U1530402]
- National Science Foundation [EAR-1114313, CHE-1361413]
- DARPA [W31P4Q1210008]
- Russian Science Foundation [16-13-10459]
- National 973 Program of China [2012CB921900]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
- National Science Foundation of China [11674176]
- US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10086]
- National Science Foundation - Earth Sciences [EAR-1128799]
- Department of Energy - Geosciences [DE-FG02-94ER14466]
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- European Community [312284]
- US Department of Energy [DE-AC52-07NA27344]
- National Natural Science Foundation of China [21473211]
- Chinese Academy of Sciences [YZ201524, 2011T2J20]
- Recruitment Program of Foreign Experts
- Ministry of Education and Science of the Russian Federation [02.a03.21.0008]
- [0330-2016-0006]
- Russian Science Foundation [16-13-10459] Funding Source: Russian Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361413] Funding Source: National Science Foundation
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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 Na-8 cubes. We also predict the existence of Na2HeO with a similar structure at pressures above 15 GPa.
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