Nitrogen oxides under pressure: Stability, ionization, polymerization, and superconductivity

Dongxu Li, Artem R. Oganov, Xiao Dong, Xiang Feng Zhou, Qiang Zhu, Guangrui Qian, Huafeng Dong

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0K and up to 500GPa though ab initio evolutionary simulations. Results show that two phase transformations of stable molecular NO2 occur at 7 and 64GPa, and followed by decomposition of NO2 at 91GPa. All of the NO+NO3- structures are found to be metastable at T=0K, so experimentally reported ionic NO+NO3- is either metastable or stabilized by temperature. N2O5 becomes stable at 9 GPa, and transforms from P-1 to C2/c structure at 51GPa. NO becomes thermodynamically stable at 198GPa. This polymeric phase is superconducting (Tc=2.0K) and contains a -N-N- backbone.

Original languageEnglish
Article number16311
JournalScientific Reports
Publication statusPublished - 17 Nov 2015


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