TY  - JOUR
A1  - Laniel, Dominique
A1  - Winkler, Björn
A1  - Koemets, Egor
A1  - Fedotenko, Timofey
A1  - Chariton, Stella
A1  - Milman, Victor
A1  - Glazyrin, Konstantin
A1  - Prakapenka, Vitali
A1  - Dubrovinsky, Leonid
A1  - Dubrovinskaia, Natalia
T1  - Nitro­sonium nitrate (NO+NO3−) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell
T2  - IUCrJ
N2  - 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.
KW  - nitrosonium nitrate
KW  - high-pressure single-crystal X-ray diffraction
KW  - positively charged oxygen atoms
KW  - structure refinement
Y1  - 2021
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/75786
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-757863
VL  - 8
IS  - 2
SP  - 208
EP  - 214
PB  - [Verlag nicht ermittelbar]
CY  - Chester
ER  -