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Nitro-sonium 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. Nitro-sonium 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 nitro-gen-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 nitro-sonium 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 - 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.

SUBMITTER: Laniel D 

PROVIDER: S-EPMC7924226 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Nitro-sonium nitrate (NO<sup>+</sup>NO<sub>3</sub> <sup>-</sup>) structure solution using <i>in situ</i> single-crystal X-ray diffraction in a diamond anvil cell.

Laniel Dominique D   Winkler Bjoern B   Koemets Egor E   Fedotenko Timofey T   Chariton Stella S   Milman Victor V   Glazyrin Konstantin K   Prakapenka Vitali V   Dubrovinsky Leonid L   Dubrovinskaia Natalia N  

IUCrJ 20210205 Pt 2


At high pressures, autoionization - along with polymerization and metallization - is one of the responses of simple molecular systems to a rise in electron density. Nitro-sonium nitrate (NO<sup>+</sup>NO<sub>3</sub> <sup>-</sup>), 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 nitro-gen-oxygen precursors, such as N<sub>2</sub>O<sub>4</sub>, N<sub>2</sub>O and N<sub>2</sub>-O<sub>  ...[more]

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