Open Access BASE2021

Nitrosonium nitrate (NO+NO3-) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell

Abstract

At high pressures, autoionization - along with polymerization and metallization - is one of the responses of simple molecular systems to a rise in electron density. Nitrosonium nitrate (NO+NO3-), known for this property, has attracted a large interest in recent decades and was reported to be synthesized at high pressure and high temperature from a variety of nitrogen-oxygen precursors, such as N2O4, N2O and N-2-O-2 mixtures. However, its structure has not been determined unambiguously. Here, we present the first structure solution and refinement for nitrosonium nitrate on the basis of single-crystal X-ray diffraction at 7.0 and 37.0 GPa. The structure model (P2(1)/m space group) contains the triple-bonded NO+ cation and the NO3- sp(2)-trigonal planar anion. Remarkably, crystal-chemical considerations and accompanying density-functional-theory calculations show that the oxygen atom of the NO+ unit is positively charged - a rare occurrence when in the presence of a less-electronegative element. ; Funding Agencies|Alexander von Humboldt FoundationAlexander von Humboldt Foundation; Federal Ministry of Education and Research, Germany (BMBF)Federal Ministry of Education & Research (BMBF) [05K19WC1]; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG) [DU 954-11/1, DU 393-9/2, DU 393-13/1]; DFGGerman Research Foundation (DFG)European Commission [DFG FOR2125, WI1232]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Sprachen

Englisch

Verlag

Linköpings universitet, Teoretisk Fysik; Linköpings universitet, Tekniska fakulteten; Univ Bayreuth, Germany; Goethe Univ Frankfurt, Germany; Univ Chicago, IL 60637 USA; Dassault Syst BIOVIA, England; DESY, Germany; International Union of Crystallography

DOI

10.1107/S2052252521000075

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