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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N2- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.35 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(BrN3)2 by Materials Project

CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a linear geometry to two equivalent N2- atoms. Both Cu–N bond lengths are 1.83 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.65 Å. In the second N2- site, N2- is bonded in a 4-coordinate geometry to four N2- atoms. Both N–N bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four hydrogen sulfide molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.56 Å) and one longer (1.65 Å) N–S bond length. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two N2- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrN2 by Materials Project

ZrN2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight N2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to four equivalent Zr4+ and one N2- atom. The N–N bond length is 1.47 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four equivalent Zr4+ and one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdS(NO)3 by Materials Project

PdN3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and four PdN3 clusters. In each PdN3 cluster, Pd2+ is bonded in a trigonal planar geometry to three N2+ atoms. There are a spread of Pd–N bond distances ranging from 1.77–1.88 Å. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the second N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom. In the third N2+ site, N2+ is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Overview of Collaborative Research Between UNICAMP in Brazil and Fermilab in Cryogenics

The Long-Baseline Neutrino Facility (LBNF) situated at the Sanford Underground Research Facility (SURF) in Lead, South Dakota, serves as the host for the Deep Underground Neutrino Experiment (DUNE), employing cryostats with nearly 70,000 metric tons of high purity liquid argon (LAr). The integrity of LAr quality is pivotal in determining the electron lifetime within DUNE, directly impacting its signal-to-noise ratio. Specifically, Far Detector 1 (FD-1) in cryostat 1 requires an electron lifetime over 3 ms within its 3.5 m drift, corresponding to less than 100 parts-per-trillion (ppt) Oxygen equivalent contamination. Far Detector 2 (FD-2) in cryostat 2 demands over 6 ms electron lifetime within its 6.0 m drift, corresponding to less than 50 ppt Oxygen equivalent contamination. Nitrogen (N2) absorption of LAr scintillation light, known as quenching, necessitates N2 contamination in LAr to remain below 1 ppm to minimize photon loss and enhance energy reconstruction. Studies indicate that at 1 ppm N2, approximately 20% of scintillation light is lost, highlighting the importance of minimizing N2 contamination. Brazil State University of Campinas's (UNICAMP) contribution to LBNF focuses on developing argon purification and regeneration for DUNE FD-1 and FD-2. To that effect, they constructed a test facility to perform studies on LAr purification at a smaller scale, the Purification Liquid Argon Cryostat (PuLArC) with approximately 90 liters of LAr. One of the filtration materials was considered and tested Li-FAU molecular sieve. Value engineering on argon purification media was conducted, leading to the identification of Li-FAU zeolite's ability to effectively capture N2 impurities during LAr circulation. Testing at UNICAMP's PuLArC facility demonstrated that 1 kg of Li-FAU is capable of reducing N2 contamination from 20-50 ppm to 0.1-1.0 ppm within 1-2 hours of circulation. In October 2023, testing at the Iceberg cryostat in Fermilab's Noble Liquid Test Facility (NLTF), with approximately 2,625 liters of LAr, confirmed the efficacy of 3 kg of Li-FAU in reducing N2 contamination from ~ 5 ppm of injected N2 down to less than 1 ppm over 96-hour cycles, showcasing its potential for larger-scale LAr cryostats. Further tests are planned to validate Li-FAU's use as a possible alternative to Molecular Sieve 4A in LBNF-DUNE and related liquid argon experiments. This contribution will describe how the research was performed and present the test setups and results in detail. This advancement not only has the potential to enhance DUNE's precision but also to elevate liquid argon experiments globally, showcasing the power of international scientific collaboration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1996

The Surfaces of Pluto and Charon

Much of the surface of Pluto consists of high-albedo regions covered to an unknown depth by Beta-N2, contaminated with CH4, CO, and other molecules. A portion of the exposed surface appears to consist of solid H2O. The remainder is covered by lower albedo material of unknown composition. The N2 ice may occur as polar caps of large extent, leaving ices and other solids of lower volatility in the equatorial regions. The low-albedo material found primarily in the equatorial regions may consist in part of solid hydrocarbons and nitriles produced from N2 and CH4 in the atmosphere or in the surface ices. Alternatively, it may arise from deposition from impacting bodies and/or the chemistry of the impact process itself. Charon's surface is probably more compositionally uniform than that of Pluto, and is covered by H2O ice with possible contaminants or exposures of other materials that are as yet unidentified. The molecular ices discovered on Pluto and Charon have been identified from near-infrared spectra obtained with Earth-based telescopes. The quantitative interpretation of those data has been achieved through the computation of synthetic spectra using the Hapke scattering theory and the optical constants of various ices observed in the laboratory. Despite limitations imposed by the availability of laboratory data on ices in various mixtures, certain specific results have been obtained. It appears that CH4 and CO are trace constituents, and that some fraction of the CH4 (and probably the CO) on Pluto is dissolved in the matrix of solid N2. Pure CH4 probably also occurs on Pluto's surface, allowing direct access to the atmosphere. Study of the nitrogen absorption band at 2.148 micrometers shows that the temperature of the N2 in the present epoch is 40 +/-2 K. The global temperature regime of Pluto can be modeled from observations of the thermal flux at far-infrared and millimeter wavelengths. The low-albedo equatorial regions must be significantly warmer than the polar regions covered by N2 (at T = 40 K) to account for the total thermal flux measured. At the present season, the diurnal skin depth of the insolation-driven thermal wave is small, and the observed mm-wave fluxes may arise from a greater depth. Alternatively, the mm-wave flux may arise from the cool, sublimation source region. The surface microstructure in the regions covered by N2 ice is likely governed by the sintering properties of this highly volatile material. The observed nitrogen infrared band strength requires that expanses of the surface be covered with cm-sized crystals of N2. Grains of H2O ice on Charon, in contrast, are probably of order 50 micrometers in size, and do not metamorphose into larger grains at a significant rate. Because of the similarities in size, density, atmosphere and surface composition between Pluto and Neptune's satellite Triton, the surface structures observed by Voyager on Triton serve as a plausible paradigm for what might be expected on Pluto. Such crater forms, tectonic structures, aeolian features, cryovolcanic structures, and sublimation-degraded topography as are eventually observed on Pluto and Charon by spacecraft will give information on their interior compositions and structures, as well as on the temperature and wind regimes over the planet's extreme seasonal cycle.

Cruikshank, Dale P.↗
NASA NTRS2010

Can Vertical Profiles of Tropospheric Methane on Titan Be Derived from Radio-Occultation Soundings?

The intensity of the received signal at Earth in the radio occultations of Titan is attenuated both by refractive defocusing and pressure-induced absorption from N2-N2 and CH4-N2 pairs. Because the absorption strength is different for the two sets of pairs, matching the retrieved absorptivity profile can in principle yield the vertical variation in gaseous methane in the troposphere. There are two factors that make this difficult. The first is the propagation of noise in the phase and amplitude of the received signal in the absorption retrieval. The phase data is first inverted to retrieve vertical profiles of refractivity, from which the refractive defocusing is calculated. This is then subtracted from the observed. intensity attenuation of the received signal to generate a profile of atmospheric absorption. The second problem is the uncertainty in the pressure-induced absorption coefficients. Laboratory data at radio wavelengths is only available near room temperature (see, e.g., [1] for N2-N2), and the extrapolation to the low temperatures in Titan's troposphere is not well established. Ab initio calculations by Borysow et al. [2, 3] provide absorption coefficients at low temperatures and long wavelengths, but their accuracy has come into question. We present examples from Cassini radio occultations of Titan to illustrate the difficulties. For methane mole fractions in the lower troposphere comparable to that inferred from the Huygens probe (approximately 0.05), it will be difficult to separate the contributions of N2-N2 collisions from those of N2-CH4, collisions to the retrieved absorption. However, higher concentrations of CH4 and/or a higher signal-to-noise ratio from a future uplink experiment could result in a successful separation of the two components. However, key to this are highly accurate estimates of the absorption from a combination of laboratory measurements at love temperatures and long wavelengths, and possibly improved theoretical calculations.

Flasar, F. Michael↗
DOE OSTI2026

Catalytic Ambient Temperature Dinitrogen Conversion to a Bis(silyl)amine by Mononuclear Group 4 Aryloxide Complexes

The homogeneous conversion of ambient dinitrogen to amine products via the N2 reduction reaction (N2RR) remains a prized yet challenging feat for d-block complexes and is scarcely reported for f-block complexes. New, mononuclear TiIV and ZrIV aryloxide complexes Ti(DP)2 (1Ti), Zr(DP)2 (1Zr), and DP = [2-(OC6H2-2-tBu,4-Me)2CHPh] produce up to 51 eq. and up to 7.0 eq. of HN(SiMe3)2 per Ti/Zr, from N2, K0, weak acid, and chlorotrimethylsilane. Complex 1Ti exhibits more than double the activity toward N2-silylation of any previously reported Ti N2RR catalyst and can also catalyze the formation of up to 19 eq. of NH3, a new feature in early metal N2RR chemistry. The mononuclear 1Zr is the most active Zr catalyst for N2-silylation to date. [KSm(DP)2(THF)3] (1Sm), the mononuclear analogue of our previously reported dinuclear A-Sm complex, displays only stoichiometric N2-silylation due to its vulnerability to deleterious side reactions. DFT calculations confirm the catalysis can proceed via a monomeric Ti complex with a terminally bound, activated N2, agreeing with experimental 1H DOSY NMR measurements; the N-H bond is formed first, directing the catalyst selectivity. The isolable reduction product [K3(THF)Ti(DP)(DP-)(N2)] is also an active catalyst, and an intermediate in the calculated cycle.

Hernandez, Matthew↗
DOE OSTI2020

Materials Data on BNCl by Materials Project

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Reaction of NH2 with NO and O2

Experiments were performed on the photooxidation of NH3 at room temperature and the photolysis of NH3-NO mixtures in order to determine the reaction paths of NH2 with O2. NH3 was photolyzed (NH3 + E yields NH2 + H) in the presence of O2 above 0.6 torr at 213.9 nm and 25 C, producing N2 and N2O. Only N2 and N2O were produced with any significant quantum yield, and their quantum yield was invariant with reaction conditions, which imposes a great number of constraints reducing the number of possible reactions greatly. It is argued that the N2 must be produced from the NH2O2 radical which was produced by the reaction between NH2 and O2. Subsequent reactions leading to N2 and N2O are speculative. In the photolysis of NH3 in the presence of NO and NO-O2 mixtures, the products identified were N2, H2, and N2O. Without the presence of O2, the reaction scheme after photolysis is (2) NH2 + NO yields N2 + H2O, (3) H + NO + M yields HNO + M, (4) H + HNO yields H2 + NO, and (5) 2HNO yields N2O + H2O. The average value for the ratio k3 times the square root of k5 divided by k4 was computed to be (1.6 plus or minus 0.6) times 10 to the minus 28th cm to the exponent 9/2 per square root sec. In addition, the presence of 113 mtorr of O2 had no effect on the quantum yields of N2 or H2, so it appears that it does not deactivate electronically excited NH3.

Jayanty, R. K. M.↗
NASA NTRS1976

Optical emissions from the mid-day aurora

Intensities of various optical emissions from mid-day auroras and spectral profile of N2(+) ING bands measured aboard a jet aircraft are presented. The data are compared with simple calculations based on present knowledge of the types and energy distributions of particles precipitating in the mid-day auroral region and the available cross-sections for the excitation of various optical emissions in air. The analysis concerns the interaction of magnetosheath protons with the atmosphere, electron interaction with the atmosphere, resonant scattering of sunlight by N2(+) ions, and auroral emissions around 3886 A. It is shown that most of the OI red and green line emissions in the mid-day aurora are excited by the low-energy electrons precipitating in the cusp region, but only part of the N2 and N2(+) emissions can be so accounted, while precipitating protons excite the rest of N2 and N2(+) emission. The emission feature around 3886 A observed in mid-day aurora is most likely He 3888 A blended with N2(+) ING(1, 1) band.

Sivjee, G. G.↗
NASA NTRS1994

Oscillating behavior of carbohydrate granule formation and dinitrogen fixation in the cyanobacterium Cyanothece sp. strain ATCC 51142

It has been shown that some aerobic, unicellular, diazotrophic cyanobacteria temporally separate photosynthetic O2 evolution and oxygen-sensitive N2 fixation. Cyanothece sp. ATCC strain 51142 is an aerobic, unicellular, diazotrophic cyanobacterium that fixes N2 during discrete periods of its cell cycle. When the bacteria are maintained under diurnal light-dark cycles, N2 fixation occurs in the dark. Similar cycling is observed in continuous light, implicating a circadian rhythm. Under N2-fixing conditions, large inclusion granules form between the thylakoid membranes. Maximum granulation, as observed by electron microscopy, occurs before the onset of N2 fixation, and the granules decrease in number during the period of N2 fixation. The granules can be purified from cell homogenates by differential centrifugation. Biochemical analyses of the granules indicate that these structures are primarily carbohydrate, with some protein. Further analyses of the carbohydrate have shown that it is a glucose polymer with some characteristics of glycogen. It is proposed that N2 fixation is driven by energy and reducing power stored in these inclusion granules. Cyanothece sp. strain ATCC 51142 represents an excellent experimental organism for the study of the protective mechanisms of nitrogenase, metabolic events in cyanobacteria under normal and stress conditions, the partitioning of resources between growth and storage, and biological rhythms.

Non-NASA Center↗
NASA NTRS2014

The Surface Compositions of Pluto and Charon

The surface of Pluto as it is understood on the eve of the encounter of the New Horizons spacecraft (mid-2015) consists of a spatially heterogeneous mix of solid N2, CH4, CO, C2H6, and an additional component that imparts color, and may not be an ice. The known molecular ices are detected by near-infrared spectroscopy. The N2 ice occurs in the hexagonal crystalline b-phase, stable at T greater than 35.6 K. Spectroscopic evidence for wavelength shifts in the CH4 bands attests to the complex mixing of CH4 and N2 in the solid state, in accordance with the phase diagram for N2 + CH4. Spectra obtained at several aspects of Plutos surface as the planet rotates over its 6.4-day period show variability in the distribution of CH4 and N2 ices, with stronger CH4 absorption bands associated with regions of higher albedo, in correlation with the visible rotational light curve. CO and N2 ice absorptions are also strongly modulated by the rotation period; the bands are strongest on the anti-Charon hemisphere of Pluto. Longer term changes in the strengths of Plutos absorption bands occur as the viewing geometry changes on seasonal time-scales, although a complete cycle has not been observed. The non-ice component of Plutos surface may be a relatively refractory material produced by the UV and cosmic-ray irradiation of the surface ices and gases in the atmosphere, although UV does not generally penetrate the atmospheric CH4 to interact with the surface. Laboratory simulations indicate that a rich chemistry ensues by the irradiation of mixtures of the ices known to occur on Pluto, but specific compounds have not yet been identified in spectra of the planet. Charons surface is characterized by spectral bands of crystalline H2O ice, and a band attributed to one or more hydrates of NH3. Amorphous H2O ice may also be present; the balance between the amorphization and crystallization processes on Charon remains to be clarified. The albedo of Charon and its generally spatially uniform neutral color indicate that a component, not yet identified, is mixed in some way with the H2O and NH3nH2O ices. Among the many known small bodies in the transneptunian region, several share characteristics with Pluto and Charon, including the presence of CH4, N2, C2H6, H2O ices, as well as components that yield a wide variety of surface albedo and color. The New Horizons investigation of the Pluto-Charon system will generate new insight into the physical properties of the broader transneptunian population, and eventually to the corresponding bodies expected in the numerous planetary systems currently being discovered elsewhere in the Galaxy.

surface composition↗
DOE OSTI2026

Feasibility of Nitrogen as a Carrier Gas for Inconel Cold Spray in Hydropower Application

Cold spray deposition of Inconel nickel alloys has emerged as a promising strategy for mitigating cavitation erosion in hydropower facilities. Most prior developments employ helium (He) as the carrier gas because it enables high particle velocities and the formation of dense coatings. However, He is nearly two orders of magnitude more expensive than nitrogen (N2), which limits its widespread adoption in the hydropower sector. Although He-based cold spray can be justified for high value repairs, the lower cost and broad availability of N2 make it an attractive alternative. This study assesses the feasibility of N2-based cold spray of Inconel 625 powders for hydropower applications. Cavitation erosion testing shows that He-based coating exhibits cavitation resistance of ~398% relative to the 304L stainless steel (SS304L) substrate. In contrast, N2-based coating shows substantially lower cavitation resistance, reaching only ~69% of the SS304L substrate, even when higher carrier gas temperature and pressure are applied. When the Inconel 625 powder size is reduced from 44 to 22 µm under N2-based cold spray conditions, cavitation resistance increases significantly to ~148% of the SS304L substrate. Additional improvement can be obtained by incorporating fine chromium carbide powders into the feedstock, resulting in cavitation resistance of ~172% of the SS304L substrate. Overall, with optimized feedstock design, N2-based cold spray offers a practical and cost-effective approach for producing cavitation resistant coatings on hydropower components, although He-based cold spray continues to deliver higher cavitation resistance.

Wang, Tianhao↗
DOE OSTI2020

Materials Data on S2NO by Materials Project

ONS2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8H10N by Materials Project

(BH)3B5NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B5NH7 clusters. In each B5NH7 cluster, there are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.70 Å) B–H bond length. In the third B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.76 Å) B–H bond length. In the fourth B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.18 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted water-like geometry to two H+0.80+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. N2- is bonded in a 1-coordinate geometry to four B+0.75- and one H+0.80+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N2- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to three B+0.75- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 is Hittorf-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CN sheets oriented in the (0, 0, 1) direction and one N2 sheet oriented in the (0, 0, 1) direction. In each CN sheet, C4+ is bonded in a trigonal non-coplanar geometry to three equivalent N2- atoms. All C–N bond lengths are 1.46 Å. N2- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms. In the N2 sheet, N2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N2- atoms. All N–N bond lengths are 1.54 Å.

36 MATERIALS SCIENCE↗