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

  • 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 N2–O2 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 (P21/m space group) contains the triple-bonded NO+ cation and the NO3− sp2-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.

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Author:Dominique LanielORCiDGND, Björn WinklerORCiDGND, Egor KoemetsORCiDGND, Timofey FedotenkoORCiDGND, Stella CharitonORCiDGND, Victor MilmanORCiD, Konstantin GlazyrinORCiDGND, Vitali PrakapenkaORCiD, Leonid DubrovinskyORCiDGND, Natalia DubrovinskaiaORCiDGND
Parent Title (English):IUCrJ
Publisher:[Verlag nicht ermittelbar]
Place of publication:Chester
Document Type:Article
Year of Completion:2021
Year of first Publication:2021
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2023/11/06
Tag:high-pressure single-crystal X-ray diffraction; nitrosonium nitrate; positively charged oxygen atoms; structure refinement
Page Number:7
First Page:208
Last Page:214
Institutes:Geowissenschaften / Geographie / Geowissenschaften
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
5 Naturwissenschaften und Mathematik / 55 Geowissenschaften, Geologie / 550 Geowissenschaften
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International