Unexpected stable stoichiometries of sodium chlorides

Weiwei Zhang*, Artem R. Oganov, Alexander F. Goncharov, Qiang Zhu, Salah Eddine Boulfelfel, Andriy O. Lyakhov, Elissaios Stavrou, Maddury Somayazulu, Vitali B. Prakapenka, Zuzana Konop̂ková

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

267 Scopus citations

Abstract

Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. As a result of the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding (with 1:1 stoichiometry dictated by charge balance) and B1-type crystal structure. By combining theoretical predictions and diamond anvil cell experiments, we found that new materials with different stoichiometries emerge at high pressures. Compounds such as Na 3Cl, Na2Cl, Na3Cl2, NaCl 3, and NaCl7 are theoretically stable and have unusual bonding and electronic properties. To test this prediction, we synthesized cubic and orthorhombic NaCl3 and two-dimensional metallic tetragonal Na3Cl. These experiments establish that compounds violating chemical intuition can be thermodynamically stable even in simple systems at nonambient conditions.

Original languageEnglish
Pages (from-to)1502-1505
Number of pages4
JournalScience
Volume342
Issue number6165
DOIs
StatePublished - 2013
Externally publishedYes

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