https://www.nature.com/articles/s41586-025-09032-9 Skip to main content Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript. Advertisement Advertisement Nature * View all journals * Search * Log in * Explore content * About the journal * Publish with us * Sign up for alerts * RSS feed 1. nature 2. articles 3. article Preparation of a neutral nitrogen allotrope hexanitrogen C[2h]-N[6 ] Download PDF Download PDF * Article * Open access * Published: 11 June 2025 Preparation of a neutral nitrogen allotrope hexanitrogen C[2h]-N[6 ] * Weiyu Qian (Qian Wei Yu ) ORCID: orcid.org/0000-0003-3275-1063^1, * Artur Mardyukov ORCID: orcid.org/0000-0003-3908-6967^1 & * Peter R. Schreiner ORCID: orcid.org/0000-0002-3608-5515^1 Nature volume 642, pages 356-360 (2025)Cite this article * 21k Accesses * 189 Altmetric * Metrics details Subjects * Chemical bonding * Materials chemistry * Chemical synthesis Abstract Compounds consisting only of the element nitrogen (polynitrogens or nitrogen allotropes) are considered promising clean energy-storage materials owing to their immense energy content that is much higher than hydrogen, ammonia or hydrazine, which are in common use, and because they release only harmless nitrogen on decomposition^1. However, their extreme instability poses a substantial synthetic challenge and no neutral molecular nitrogen allotrope beyond N[2] has been isolated^2,3. Here we present the room-temperature preparation of molecular N[6] (hexanitrogen) through the gas-phase reaction of chlorine or bromine with silver azide, followed by trapping in argon matrices at 10 K. We also prepared neat N[6] as a film at liquid nitrogen temperature (77 K), further indicating its stability. Infrared and ultraviolet-visible (UV-Vis) spectroscopy, ^15N-isotope labelling and ab initio computations firmly support our findings. The preparation of a metastable molecular nitrogen allotrope beyond N[2] contributes to our fundamental scientific knowledge and possibly opens new opportunities for future energy-storage concepts. Similar content being viewed by others [41467_2020] High pressure synthesis of phosphine from the elements and the discovery of the missing (PH[3])[2]H[2] tile Article Open access 30 November 2020 [41557_2022] Stabilization of hexazine rings in potassium polynitride at high pressure Article 21 April 2022 [41565_2022] Hydrogen-substituted graphdiyne-assisted ultrafast sparking synthesis of metastable nanomaterials Article 30 December 2022 Main Molecular nitrogen allotropes beyond N[2] are promising for the development of high-energy-density materials^4 because they release enormous energy on dissociation into gaseous N[2]. As the main component of air, N[2] is inert, non-toxic and not a greenhouse contributor^5,6,7. Unlike carbon, N[2] is the only nitrogen allotrope found in nature and strategies for synthesizing higher neutral molecular nitrogen allotropes are highly sought after^8,9,10,11,12,13 ,14. However, they are deemed extremely unstable, especially when uncharged and with an even electron count^15. Consequently, only two examples have been reported. The azide radical (*N[3]) (Fig. 1a) was identified in the gas phase through rotational spectroscopy in 1956 (refs. ^16,17). In 2002, N[4] was detected by gas-phase neutralization-reionization mass spectrometry (NRMS); its structure has not been revealed^18. The intermediacy of an N[6] species was tentatively suggested in 1970 in the decay of azide radicals in aqueous solution but no definitive spectroscopic evidence was provided^19. Fig. 1: All known neutral molecular nitrogen allotropes and preparation of N[6]. figure 1 a, Discovery timeline (year given), composition and structure (the structure of N[4] has not been determined). b, Reaction sequence used in this study. r.t., room temperature. Full size image There are many computations proposing molecular allotropes spanning from N[4] to N[120], including chains, rings and cages^7,20, most of which have low dissociation barriers into N[2]. For example, hexazine (cyc-N[6], the nitrogen analogue of benzene) exhibits a computed barrier of only 4.2 kcal mol^-1 for decomposition into three N[2] (ref. ^21). Quantum mechanical tunnelling (QMT) effects could further reduce the lifetime of higher nitrogen allotropes, adding to their difficulty of preparation^22. Although the pursuit of higher neutral molecular nitrogen allotropes is extremely challenging, several homonuclear polynitrogen ions have been isolated. The synthesis and characterization of [N[5]]^+[PnF[6]] ^- (Pn = As, Sb) salts with a bent pentanitrogen cation represents a milestone^23,24. Christe et al. initially identified the \(cyclo{{\rm {-N}}}_{5}^{-}\) anion using mass spectrometry in 2002 and 2003 (refs. ^25,26) and Zheng et al. reported in 2017 the synthesis of a salt featuring the \(cyclo{{\rm{-N}}}_{5}^{-}\) anion^27. The synthesis of various metal pentazolates was achieved through the reaction of [Na(H[2]O)(N[5])]*2H[2]O with metal salts^28,29. In the realm of solid-state (non-molecular) structures, a breakthrough was the high-temperature (2,000 K), high-pressure (110 GPa) diamond-like solid-state cubic gauche nitrogen phase in which all atoms are connected by single bonds^30,31. An aromatic cyclic hexazine \({{\rm{N}}}_{6}^{4-}\) was identified through solid-state X-ray diffraction of K[9]N[56] under pressures above 40 GPa and temperatures above 2,000 K (ref. ^32). Greschner et al. predicted a new nitrogen molecular crystal comprising N[6] units with an open-chain structure stabilized by electrostatic interactions^33, in line with assessments for the molecular species^9. In our analysis of the proposed molecular nitrogen allotropes, acyclic neutral N[6] (hexaaza-1,2,4,5-tetraene, hexanitrogen, diazide) stands out because N[2] moieties are not discernible (Fig. 1 ). The central N-N bond would lead to unproductive endothermic dissociation (DG[298K] theor. +26.1 kcal mol^-1, vide infra) into two *N[3]. Furthermore, the computed dissociation barrier into three N[2] molecules of DG^++[298K] = 14.8 kcal mol^-1 makes N[6] a promising candidate for synthesis. Here we show that N[6] indeed can be prepared at room temperature through the reaction of Cl[2] or Br[2] with AgN[3] under reduced pressure, followed by cryogenic trapping^34 . The characterization was accomplished by infrared (including ^ 15N-isotope labelling) as well as UV-Vis spectroscopy and ab initio computations. We also demonstrate the preparation and stability of C [2h]-symmetric N[6] (hereinafter referred to as N[6]) in neat form as a film at the temperature of liquid nitrogen (77 K). Synthesis of N[6] As AgN[3] is an excellent reagent for the synthesis of polyazides^35 and halogen azides both in the gas phase^36 and in solution^37,38, we suggest that the reaction of AgN[3] with XN[3] (X = halogen) is a viable route to N[6] (Fig. 1b). The reactions were conducted in either a quartz tube or a U-trap by flowing gaseous Cl[2] through solid AgN[3] under reduced pressure at room temperature (see the 'Synthesis details' section in Methods and Supplementary Fig. 1). Apart from the known bands of ClN[3] (ref. ^39) and HN[3] (ref. ^40), a distinct group of bands at 2,076.6, 2,049.0, 1,177.6 and 642.1 cm^ -1 was recorded (Supplementary Fig. 2). After irradiating the matrices with 436 nm light (Fig. 2a middle trace and Supplementary Fig. 3), all bands vanish. However, the rates of decomposition of the newly observed infrared bands differ from those attributed to ClN[3] (Supplementary Figs. 4 and 5). There were no discernible products other than chloronitrene (ClN) detected in the difference spectrum after irradiation. Furthermore, identical bands were detected when Br [2] was used instead of Cl[2], indicating that the unidentified species does not contain halogens (Fig. 2a upper trace and Supplementary Fig. 6). Also, BrN[3] does not decompose on 436 nm irradiation, providing clean decomposition spectra of the yet unidentified species. Fig. 2: Infrared spectra of N[6] isotopomers and side products. figure 2 a, Lower trace: computed anharmonic infrared spectrum of N[6] at B3LYP/def2-TZVP, including the n[8] + n[9] combination. Middle trace: difference spectrum showing the changes after 8 min of 436 nm irradiation of the products of the reaction of Cl[2] with AgN[3]. Upper trace: difference spectrum showing the changes after 6 min of 436 nm irradiation of the reaction products of Br[2] with AgN[3]. b, Difference spectrum of a neat N[6] film at 77 K showing the changes after 8 min of 436 nm irradiation. c, Bottom to top traces: computed anharmonic infrared spectrum of N[6], ^15NNNNN^15N (1a), ^15NNN^15NNN (1b) and NN^15N^15NNN (1c) at B3LYP/def2-TZVP, including the n[8] + n [9] combination; difference spectrum showing the changes after 8 min of 436 nm irradiation of the reaction products of Br[2] with AgN[3]; difference spectrum showing changes after 8 min of 436 nm irradiation of the reaction products of Br[2] with Ag^15N^14N^14N. Matrix sites from natural abundance and isotope-labelled HN[3] (#) and H[2]O (*) are marked. Full size image The intensive vibrational band at 2,076.6 cm^-1 compares favourably with the asymmetric stretching band of the azide moiety in isoelectronic N[3]-NCO (2,099.1 cm^-1, Ar matrix)^41. Compared with the computed harmonic vibrations at CCSD(T)/cc-pVTZ, the four bands noted above could be attributed to N[6], except the band at 2,049.0 cm^-1 of moderate intensity, although it disappeared together with the other bands following photolysis (Supplementary Figs. 4 and 7). To determine the origin of the band at 2,049.0 cm^-1, anharmonic vibrational frequencies were computed at B3LYP/def2-TZVP (Supplementary Table 1). This analysis indicates that this band derives from a combination of fundamentals n[8] (a[g] symmetric N^3N^ 4 stretching mode) and n[9] (b[u] asymmetric N^3N^2N^1 stretching mode). The substantial anharmonic intensity contribution (219 km mol^ -1; Supplementary Table 2) of the fundamental n[11] at 2,143.5 cm^-1 and the n[8] + n[9] combination is notably stronger than its fundamentals, suggesting that the combination n[8] + n[9] gains energy through Fermi resonance from the adjacent strong fundamental n [11] (ref. ^41). To confirm our assignments, isotope-labelling experiments were conducted using Ag^15N^14N^14N. Three groups of distinct peaks can be discerned in the infrared spectra (Fig. 2c and Supplementary Fig. 8), indicating the presence of two N[3] moieties in the molecule, which can be attributed to three types of isotopomer (1a: ^15NNNNN^15N, 1b: ^15NNN^15NNN, 1c: NN^15N^15NNN), respectively. In particular, the unsymmetric isotopic substitutions in 1b lower its point group from C [2h] to C[s]. Computations delineate that the terminal (N^1 or N^6) and internal (N^3 or N^4) ^15N substitutions mainly influence the terminal (n[11]) and internal asymmetric stretching vibration (n[9]) of the N[3] moieties, respectively. This leads to a redshift of the n [8] + n[9] combination and a blueshift of the n[11] fundamental in going from 1a to 1c, resulting in their gradual separation. The intensity ratio of the n[8] + n[9] combination and the n[11] fundamental in 1a is nearly 1:1, which is much higher than that in 1c (about 1:17). These findings align well with the anharmonic infrared intensities computed by density functional theory (Supplementary Table 3), which are attributed to the closer proximity of the n[8] + n[9] combination to the strong n[11] fundamental in 1a, resulting in an increase of the Fermi resonance and vice versa in 1c. Statistically, the anticipated ratio of the three isotopomers should be 1a:1b:1c = 1:2:1, which is reflected in the observed fundamental n [7] in the experimental spectrum (Fig. 3). Furthermore, the computed intensity of n[9] in 1c (107 km mol^-1; Supplementary Table 3) is higher than that in 1a (92 km mol^-1) and 1b (98 km mol^-1), which matches the intensity ratios of n[9] observed in 1a and 1b (approximately 1:2). The experimentally observed intensities agree with these findings and show a slightly higher intensity of n[9] in 1c than in 1a. Fig. 3: Measured and computed UV-Vis spectrum of N[6] and molecular orbitals involved in the electronic transitions. figure 3 Experimental difference UV-Vis spectrum reflecting changes following 4 min of 436 nm irradiation of the reaction products of Br[2] with AgN[3] in argon at 10 K. Inset, computed [TD-B3LYP/def2-TZVP] electronic transitions for N[6] and molecular orbitals involved. Full size image To explore the intrinsic stability of N[6], we also prepared neat N [6] at room temperature and condensed it at liquid nitrogen temperature (77 K) as a film on the surface of the matrix window without using argon as a host gas. Irradiation of such N[6] films resulted in very similar spectral changes as those observed in argon matrices at 10 K (Fig. 2b and Supplementary Fig. 9). That is, neat N [6] is sufficiently stable at the temperature of liquid nitrogen to allow its direct identification. Further evidence is provided by the UV-Vis spectrum of N[6]. After 6 min of 436 nm irradiation of the reaction products of Br[2] with AgN[3], we observed the disappearance of the transitions at 190 and 249 nm and, consistent with the infrared experiments, no new transitions appeared (Fig. 3). All transitions correlate well with the values for the electronic excitations of N[6] at 186 nm (f = 0.8512) and 248 nm (f = 0.0078) computed at [TD-B3LYP/def2-TZVP]. Furthermore, the computations reveal a weak electronic excitation at 422 nm (f = 0.0004), corresponding to a p - p* transition, which aligns well with the observed photochemistry. Computations To better understand the structure and the potential energy landscape of N[6], we computed its energy profile at CCSD(T)/cc-pVTZ (Fig. 4a (DG[298K]) and Supplementary Fig. 10 (DH[0]); see the 'Computational details' section in Methods). Only the C[2h]-N[6] trans-conformer is a local minimum; the C[2v]-N[6] cis-conformer is a higher-order stationary point and chemically not relevant^42,43. The formal double bond lengths in the N[3] moieties are much longer than the triple bond in N[2] (theor. 1.104 A; expt. 1.098 A)^44, indicating double-bond character. Indeed, the computed N^2 = N^3/N^4 = N^5 bond length (1.251 A) is close to that of trans-diazene (HN = NH, theor. 1.253 A; expt. 1.252 A)^45. The structure of N[6] is different from the azide radical (*N = N = N, theor. 1.183 A; expt. 1.181 A)^46 but comparable with the N[3] moiety in hydrazoic acid (HN[3], theor. 1.247 and 1.136 A; expt. 1.237 and 1.133 A for the N^1 = N^2 and N^2 = N^3 bonds, respectively). The N^3-N^4 bond in N[6] (1.460 A) compares favourably with that in hydrazine (H[2]N-NH[2], theor. 1.445 A; expt. 1.446 A). This geometric analysis is well captured by the Lewis structure of N[6] (Fig. 1). These conclusions are supported by natural bond orbital computations, which indicate that the terminal nitrogen atoms are electronically neutral, whereas small positive and negative charges are located at N^2 and N^5 (+0.2e) as well as on N^3 and N^4 (-0.2e), respectively (Fig. 4a). Equally, N^ 1-N^2/N^5-N^6 have the highest bond order (2.1), followed by N^2-N^3/ N^4-N^5 (1.4) and N^3-N^4 (1.1). Fig. 4: Computational analyses for N[6]. figure 4 a, Potential energy profile (DG[298K], kcal mol^-1) for N[6] at CCSD (T)/cc-pVTZ. The optimized parameters of N[6] are given in Angstrom (normal font), degrees (italics), natural charges in bold and natural bond orders in bold italics. Insets, computed NN bond lengths for N [2], trans-HNNH, hydrazine and HN[3] at CCSD(T)/cc-pVTZ. b, Contour line map of the Laplacian of the electron density of N[6]; solid and dashed lines represent positive and negative regions, respectively. c , ELF map. Full size image We visualized the Laplacian of the electron density to gauge where the bonds in N[6] are likely to break (Fig. 4b) and why the computed barrier for decomposition into three moles of N[2] is, compared with other systems, rather high (DG^++[298K] = 14.8 kcal mol^-1). This barrier implies appreciable kinetic stability that is mirrored by our observations. For comparison, the computed barrier of hypothetical D [2h]-N[4] dissociating into two N[2] is 6.5 kcal mol^-1 at MR-AQCC/ VTZ^47. With the electron density analysis, the 'Achilles' heel' was discerned at the N^2-N^3/N^4-N^5 bonds, as evident from the vertex of positive Laplacian of the in-plane electron density. This is confirmed by the electron localization function (ELF) analysis^48 (Fig. 4c). Both the Laplacian of the electron density and the ELF analysis indicate the electron density minimum around the N^2-N^3/N^ 4-N^5 bonds. Hence, even though the Lewis structure would indicate N [6] breaking into two *N[3] radicals, that is, breaking of the central N^3-N^4 single bond, the computed barrier for this process amounts to sizeable DG[298K] = 26.1 kcal mol^-1 and is unproductive. On the other hand, DG^++[298K] for the elementary decomposition into three N[2] is 14.8 kcal mol^-1, implying a finite lifetime of N[6] at room temperature. As N[6] decomposition may be accelerated by QMT^21, 22,49, we used canonical variational theory and small-curvature tunnelling computations at B3LYP/def2-TZVP that reveal that N[6], unlike hexazine (cyc-N[6])^21, is unlikely to decompose through QMT, with an estimated half-life of N[6] of more than 132 years at 77 K (Supplementary Table 4). At 298 K, the computed half-life still amounts to 35.7 ms. This supports our finding that N[6] exists long enough in the gas phase at ambient temperature to be trapped subsequently in cryogenic matrices. According to CCSD(T)/cc-pVTZ (DH[0]) computations, the decomposition of N[6] into three N[2] is exothermic (DH[0]) by 185.2 kcal mol^-1, which is 2.2 and 1.9 times higher than the decomposition enthalpies of TNT (2,4,6-trinitrotoluene) and HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane, octogen) by weight^50 (see the 'Computational details' section in Methods). We report here the facile synthesis and spectroscopic identification of experimentally unreported hexanitrogen N[6]. This represents the first, to our knowledge, experimentally realized neutral molecular nitrogen allotrope beyond N[2] that exhibits unexpected stability. This discovery challenges the long-held belief of the elusiveness of neutral molecular nitrogen allotropes. Methods Matrix apparatus design For the matrix isolation studies, we used an APD Cryogenics HC-2 cryostat with a closed-cycle refrigerator system, equipped with an inner CsI window for infrared measurements. Spectra were recorded at the temperature of the matrix (10 K) with a Bruker VERTEX 70 FT-IR spectrometer with a spectral range of 4,000-400 cm^-1 and a resolution of 0.7 cm^-1 and UV-Vis spectra were recorded with a Jasco V-670 spectrophotometer equipped with an inner sapphire window. A high-pressure mercury lamp (HBO 200, Osram) with a monochromator (Bausch & Lomb) was used for irradiation. Cl[2] or Br[2] was evaporated (Cl[2]-CCl[4]: -140 degC, Br[2]: -85 degC) from a storage bulb into the quartz tube or U-trap. Although not directly measured, all reaction products were co-condensed with a large excess of argon (typically 60-120 mbar from a 2,000-ml storage bulb) onto the surface of the matrix window at 10 K in several milliseconds. Synthesis details Warning! Silver azide and halogen azides are extremely hazardous and explosive. Such compounds should be handled with utmost care and only in very small quantities (<5 mmol). Appropriate safety precautions (blast screens, face shields, Kevlar gloves, soundproof earmuffs and protective leather clothing) are necessary. Make sure to eliminate static electricity before handling. It is also crucial to avoid friction and light exposure and prevent any contact with metals during sample handling to ensure safety. Silver azide was synthesized by adding a stoichiometric amount of a silver nitrate-water solution to a sodium azide-water solution in the dark. The precipitate was washed three times with anhydrous ethanol. The resulting slurry was loosely dispersed on one side of the inner surface of a straight quartz tube (o 10 x 1) or the inner surface of a U-trap (inside diameter 10 mm) and then brought to reduced pressure to remove the solvent. Typically, 0.6 mmol and 2.5 mmol of AgN[3] are required for the straight quartz tube and U-trap, respectively. Na^ 15N^14N^14N (>99% ^15N, Sigma-Aldridge) was used for isotope labelling experiments. Chlorine gas was bubbled into CCl[4] at 0 degC and degassed before use. Bromine was purified by vacuum distillation before use. Typically, 3 mmol of halogen were stored in the storage bulb for the reaction. Computational details Geometry optimizations and energy computations were carried out at the CCSD(T)/cc-pVTZ^51,52,53 levels of theory using ORCA 5.0 (with keywords verytightscf and verytightopt)^54. B3LYP^55,56 computations (geometry optimizations, energy computations (all free energies were computed at 298 K), harmonic vibrational analysis and DVPT2 anharmonic vibrational analysis) were performed using Gaussian 16 (ref. ^57) with a def2-TZVP basis set^58. Local minima were confirmed by vibrational frequencies analyses and transition states were further confirmed by intrinsic reaction coordinate computations. Harmonic vibrational analysis at CCSD(T)/cc-pVTZ was performed using CFOUR v2.1 (ref. ^59). Wavefunction analysis (Laplacian of electron density and electron localization function) results were obtained from Multiwfn 3.8 (ref. ^60) at CCSD(T)/cc-pVTZ. Natural bond order analysis and resonance structures were computed with NBO 7.0 (refs. ^ 61,62). CVT/SCT (canonical variational transition state theory with small-curvature tunnelling) and CVT/ZCT (canonical variational transition state theory with zero-curvature tunnelling) computations were carried out with Gaussrate 17 (refs. ^27,63,64,65,66,67) as an interface between Gaussian 16 and Polyrate^68. Furthermore, local stretching force constants were obtained by LModeA-nano^69 as a plugin of the open-source version of the visualization program PyMOL. Detonation calculation details First, the density (r, in cm^3 per molecule) of the N[6] crystal was determined using electrostatic interaction correction as suggested by Politzer et al.^70 (equation (2)). M[m] (84.04/(6.02 x 10^23) g per molecule) is the molecular mass. V[m] (610.52/(1.89 x 10^8)^3 cm^3 per molecule) is the volume of the isolated gas-phase molecule, which was determined by the 0.001 a.u. density envelope using the marching tetrahedron method^60,71. n is the parameter of balance between positive and negative surface potentials^72 (equation (2)). \({\sigma }_{{\rm{tot}}}^{2}\) (48.40 kcal^2 mol^-2) is the strengths and variabilities of the overall surface potentials, which could be derived from variance of positive (\({\sigma }_{+}^{2}\), 31.06 kcal^ 2 mol^-2) and negative charges (\({\sigma }_{-}^{2}\), 17.34 kcal^ 2 mol^-2) with equation (3). a (0.9183), b (0.0028) and g (0.0443) are coefficients. $$\rho =\alpha \left(\frac{{M}_{{\rm{m}}}}{{V}_{{\rm{m}}}}\right)+\ beta (\nu {\sigma }_{{\rm{tot}}}^{2})+\gamma $$ (1) $$\nu =\frac{{\sigma }_{+}^{2}{\sigma }_{-}^{2}}{{({\sigma }_{+}^{2}+ {\sigma }_{-}^{2})}^{2}}$$ (2) $${\sigma }_{{\rm{tot}}}^{2}={\sigma }_{+}^{2}+{\sigma }_{-}^{2}$$ (3) The detonation velocity (D) and detonation pressure (P) were calculated using the Kamlet-Jacobs equation^73 (equations (4) and (5 )). N is the number of moles of the gas generated per gram (equation (6)), \(\bar{M}\) is the average molecular weight of the gaseous product (equation (7)), Q is the heat of detonation (equation (8)), M is the molecular weight (84.04 g mol^-1), DH[f] is the standard heat of formation (774.88 kJ mol^-1, which was derived from the energy difference of the computed enthalpy at 298 K between C[2h]-N[6] and 3 moles of N[2]) and a (0), b (0), c (0) and d (6) represent the number of C, H, O, and N atoms in the molecule, respectively. $$D=1.01{(N\sqrt{\bar{M}Q})}^{\frac{1}{2}}(1+1.3\rho )$$ (4) $$P=1.558{\rho }^{2}N\sqrt{\bar{M}Q}$$ (5) $$N=\frac{b+2c+2d}{4M}$$ (6) $$\bar{M}=\frac{4M}{b+2c+2d}$$ (7) $$Q=\frac{28.9b+94.05a+0.239\Delta {H}_{{\rm{f}}}}{M}$$ (8) Assessing the energetic performance using the Kamlet-Jacobs equation^ 73, the CCSD(T)/cc-pVTZ level of theory predicts a lower density (r: 1.51 g cm^-3) than that of TNT (1.65 g cm^-3) and an excellent detonation performance (detonation velocity D: 8,930 m s^-1; detonation pressure P: 31.7 GPa). 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Allen (University of Georgia) and X. Zeng (Fudan University) for carefully reading and commenting on the manuscript. Funding Open access funding provided by Justus-Liebig-Universitat Giessen. Author information Authors and Affiliations 1. Institute of Organic Chemistry, Justus Liebig University Giessen, Giessen, Germany Weiyu Qian (Qian Wei Yu ), Artur Mardyukov & Peter R. Schreiner Authors 1. Weiyu Qian (Qian Wei Yu ) View author publications Search author on:PubMed Google Scholar 2. Artur Mardyukov View author publications Search author on:PubMed Google Scholar 3. Peter R. Schreiner View author publications Search author on:PubMed Google Scholar Contributions W.Q., A.M. and P.R.S. conceived the project. W.Q. and A.M. designed and conducted the experiments, performed computations and collected all data. W.Q. wrote the original manuscript. W.Q., A.M. and P.R.S. revised the manuscript. A.M. and P.R.S. supervised the project. Corresponding authors Correspondence to Artur Mardyukov or Peter R. Schreiner. Ethics declarations Competing interests W.Q., A.M., and P.R.S. are inventors on European patent application EP24194869 (16 August 2024), submitted by the Justus Liebig University Giessen, which covers a method for producing molecular polynitrogens. Peer review Peer review information Nature thanks Chunlin He, Thomas Klapotke and the other, anonymous, reviewer(s) for their contribution to the peer review of this work. Additional information Publisher's note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations. Supplementary information Supplementary Information This file contains a note for the synthesis, Supplementary Figs. 1-15, Supplementary Tables 1-4 as well as xyz-coordinates of all computed species. 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Verify currency and authenticity via CrossMark Cite this article Qian, W., Mardyukov, A. & Schreiner, P.R. Preparation of a neutral nitrogen allotrope hexanitrogen C[2h]-N[6 ]. Nature 642, 356-360 (2025). https://doi.org/10.1038/s41586-025-09032-9 Download citation * Received: 18 September 2024 * Accepted: 16 April 2025 * Published: 11 June 2025 * Issue Date: 12 June 2025 * DOI: https://doi.org/10.1038/s41586-025-09032-9 Share this article Anyone you share the following link with will be able to read this content: Get shareable link Sorry, a shareable link is not currently available for this article. 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