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

Autor: Dominique Laniel, Bjoern Winkler, Egor Koemets, Timofey Fedotenko, Stella Chariton, Victor Milman, Konstantin Glazyrin, Vitali Prakapenka, Leonid Dubrovinsky, Natalia Dubrovinskaia
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: IUCrJ, Vol 8, Iss 2, Pp 208-214 (2021)
Druh dokumentu: article
ISSN: 2052-2525
20522525
DOI: 10.1107/S2052252521000075
Popis: 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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