Search NASA⌕ Search

SEARCH · Search NASA

Results for “no2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Airborne Instruments for the In Situ Detection of ClONO2, NO2, ClO, and BrO in the Stratosphere

Design and construction of an in situ sensor for the detection of stratospheric ClONO2, ClO, BrO, and NO2, was conceived as a two-year program. The experiment has two novel components: a resistive silicon thermal dissociation heater used to fragment ClONO2 into ClO and NO2 and a laser-induced fluorescence sensor for N02. These two new components are integrated into an experiment that uses technology developed in our labs for the ER-2 ClO and ER-2 HO(X) instruments. During the first year we reconstructed our laboratory prototypes for ClONO2 and NO2 detection and made substantial improvements in the calibration apparatus. Results from these laboratory experiments have been used to refine the design of the flight instrument. During this year we began the design of all of the long-lead items required to produce a flight instrument: including the design and fabrication of the air flow system used to direct stratospheric air to our halogen sensors, design and prototyping of an aircraft-compatible thermal dissociation heater, and development and test of a new high powered laser system. Finally, we have designed and released for fabrication several subsystems.

Anderson, James G.↗
NASA NTRS1965

Production of NO2 from Photolysis of Peroxyacetyl Nitrate

Peroxyacetyl nitrate (PAN) vapor was photolyzed at 248 nm, and the NO2 photoproduct was detected by laser-induced fluorescence. The quantum yield for the production of NO2 from PAN photolysis was determined by comparison to HNO3 photolysis data taken under identical experimental conditions. The average of data collected over a range of total pressures, precursor concentrations, and buffer gases was 0.83 +/- 0.09 for the NO2 quantum yield, where the statistical uncertainty is 2 standard deviations.

Mazely, Troy L.↗
NASA NTRS1997

Kinetics of the Reactions of IO Radicals with NO and NO2

A laser flash photolysis-long path absorption technique has been employed to study the kinetics of the reactions of IO radicals with NO and NO2 as a function of temperature and pressure. The IO and NO rate coefficient is independent of pressure over the range 40-200 Torr of N2, and its temperature dependence over the range 242-359 K is adequately described by the Arrhenius expression k(sub 1) = (6.9 +/- 1.7) x 10(exp -12) exp[(328 +/- 71)/T] cu cm/(molecule.s) (errors are 2 sigma, precision only). These Arrhenius parameters are similar to those determined previously for the ClO + NO and BrO + NO reactions. The IO and NO2 association reaction is found to be in the falloff regime over the temperature and pressure ranges investigated (254-354 K and 40-750 Torr of N2). Assuming F(sub c) = 0.4 independent of temperature, a physically reasonable set of falloff parameters which adequately describe the data are k(sub 0) = 7.7 x 10(exp -31)(T/300)(exp -5.0) cm(exp 6)/(molecule(exp 2).s) and k(sub infinity) = 1.55 x 10(exp -11)cu cm/(molecule.s) independent of temperature. The IO + NO2 rate coefficients determined in this study are about a factor of 2 faster than those reported in the only previous study of this reaction.

Daykin, E. P.↗
NASA NTRS1999

The Coupling of ClONO2, ClO, and NO2 in the Lower Stratosphere From in Situ Observations Using the NASA ER-2 Aircraft

The first in situ measurements of ClONO2 in the lower stratosphere, acquired using the NASA ER-2 aircraft during the Polar Ozone Loss in the Arctic Region in Summer (POLARIS) mission, are combined with simultaneous measurements of ClO, NO2, temperature, pressure, and the calculated photolysis rate coefficient (J(sub ClONO2)) to examine the balance between production and loss of ClONO2. The observations demonstrate the ClONO2 photochemical steady state measurement, [ClONO2](sup PSS) = k[ClO][No2]/J(sub ClONO2), is in good agreement with the direct measurement, [ClONO2](sup MEAS). For the bulk of the data (80%), where T > 220 K and latitudes > 45 N, [ClONO2](sup PPS) = 1.15 +/- 0.36(1-sigma)[ClONO2](sup MEAS), while for T< 220 K and latitudes < 45 N, the result is somewhat less at 1.01 +/- 0.30. The cause of the temperature and/or latitude trend is unidentified. These results are independent of solar zenith angle and air density, thus there is no evidence in support of a pressure-dependent quantum yield for photodissociation of ClONO2 at wavelengths > 300 nm. These measurements confirm the mechanism by which active nitrogen (NOx = NO + NO2) controls the abundance of active chlorine (Clx = ClO + Cl) in the stratosphere.

Stimpfle, R. E.↗
NASA NTRS2007

OMI Tropospheric NO2 from Lightning in Observed Convective Events

Lightning is responsible for an estimated 15 percent of total NO emissions, and is one of the most prominent sources in the upper troposphere. In this study, we present evidence of lightning-generated NO2 (LNO2) using data from the Ozone Monitoring Instrument (OMI), which has observed tropospheric NO2 since its launch in 2004. Although LNO2 has been also reported in previous satellite studies from the Global Ozone Monitoring Experiment (GOME) and SCIAMACHY, OMI is better suited for such measurements by virtue of its higher spatial resolution and daily global coverage. We will present data clearly showing the LNO2 signal in the OMI tropospheric NO2 product on two days over and downwind of specific convective systems in the US Midwest. Gridded monthly mean tropospheric NO 2 data are subtracted from the daily gridded data to obtain the presumed LNO2 signal. Observed cloud-to-ground (CG) lightning flashes from the National Lightning Detection Network (NLDN) were counted along middle and upper tropospheric back trajectories that were run from the regions containing the LNO2 signal. A vertically-weighted average number of upwind CG flashes was obtained using a profile of LNO(x) mass obtained from a series of midlatitude cloud-resolved storm chemistry simulations. The number of CG flashes was scaled up to total flashes (intracloud (IC) flashes plus CG) using a climatological IC/CG ratio. The number of moles of LNO(x) in the region considered was estimated by assuming that LNO2 is 30 percent of LNO(x). This value was divided by the number of upwind flashes to obtain an average estimate of the number of moles produced per flash. Results yield values in the range obtained through other estimation techniques (e.g., aircraft measurements, models). We will also present a similar analysis over northern Australia during the SCOUT-O3/ACTIVE field campaigns in November and December 2005, in which we will compare the OMI LNOx signals with aircraft observations from the storm anvils.

Pickering, Kenneth↗
NASA NTRS2007

What You Need to Know About the OMI NO2 Data Product for Air Quality Studies

The standard nitrogen dioxide (NO2) data product, produced from measurements by the Ozone Monitoring Instrument (OMI), are publicly available online from the NASA GESDISC facility. Important data fields include total and tropospheric column densities, as well as collocated data for cloud fraction and cloud top height, surface albedo and snow/ice coverage, at the resolution of the OMI instrument (12 km x 26 km, at nadir). The retrieved NO2 data have been validated, principally under clear-sky conditions. The first public-release version has been available since September 2006. An improved version of the data product, which includes a number of new data fields, and improved estimates of the retrieval uncertainties will be released by the end of 2007. This talk will describe the standard NO2 data product, including details that are essential for the use of the data for air quality studies. We will also describe the principal improvements with the new version of the data product.

Celarier, E. A.↗
NASA NTRS2009

Comparison of Weekly Cycle of NO2 Satellite Retrievals and NO(x) Emission Inventories for the Continental United States

Spatially resolved weekly NO2 variations are obtained from 2003 to 2005 Scanning Imaging Absorption Spectrometer for Atmospheric Cartography (SCIAMACHY) tropospheric NO2 columns for three different types of regions: urban, rural, and rural-point (rural with significant electricity generation unit (EGU) emissions). Regions are compared for magnitudes and weekly profiles. Rural regions do not show any weekly pattern, whereas urban areas show a distinct decrease on the weekends. Rural regions with EGUs show a slight decrease on Sundays. When compared with estimated mobile and stationary nitrogen oxides (NO(x)) emissions from the year 2004 for seven cities, the satellite data have greater variation during weekdays (Monday-Friday). Overall comparisons show that SCIAMACHY derived NO2 correlate well with estimated NO(x) emissions for urban and rural but less for rural-point regions.

Kaynak, B.↗
NASA NTRS2012

Biases in Long-term NO2 Averages Inferred from Satellite Observations Due to Cloud Selection Criteria

Retrievals of atmospheric trace gas column densities from space are compromised by the presence of clouds, requiring most studies to exclude observations with significant cloud fractions in the instrument's field of view. Using NO2 observations at three ground stations representing urban, suburban, and rural environments, and tropospheric vertical column densities measured by the Ozone Monitoring Instrument (OMI) over each site, we show that the observations from space represent monthly averaged ground-level pollutant conditions well (R=0.86) under relatively cloud-free conditions. However, by analyzing the ground-level data and applying the OMI cloud fraction as a filter, we show there is a significant bias in long-term averaged NO2 as a result of removing the data during cloudy conditions. For the ground-based sites considered in this study, excluding observations on days when OMI-derived cloud fractions were greater than 0.2 causes 12:00-14:00 mean summer mixing ratios to be underestimated by 12%+/-6%, 20%+/-7%, and 40%+/-10% on average (+/-1 standard deviation) at the urban, suburban, and rural sites respectively. This bias was investigated in particular at the rural site, a region where pollutant transport is the main source of NO2, and where longterm observations of NOy were also available. Evidence of changing photochemical conditions and a correlation between clear skies and the transport of cleaner air masses play key roles in explaining the bias. The magnitude of a bias is expected to vary from site to site depending on meteorology and proximity to NOx sources, and decreases when longer averaging times of ground station data (e.g. 24-h) are used for the comparison.

SEASONAL-VARIATIONS↗
NASA NTRS2014

Relationship Between Column-Density and Surface Mixing Ratio: Statistical Analysis of O3 and NO2 Data from the July 2011 Maryland DISCOVER-AQ Mission

To investigate the ability of column (or partial column) information to represent surface air quality, results of linear regression analyses between surface mixing ratio data and column abundances for O3 and NO2 are presented for the July 2011 Maryland deployment of the DISCOVER-AQ mission. Data collected by the P-3B aircraft, ground-based Pandora spectrometers, Aura/OMI satellite instrument, and simulations for July 2011 from the CMAQ air quality model during this deployment provide a large and varied data set, allowing this problem to be approached from multiple perspectives. O3 columns typically exhibited a statistically significant and high degree of correlation with surface data (R(sup 2) > 0.64) in the P- 3B data set, a moderate degree of correlation (0.16 < R(sup 2) < 0.64) in the CMAQ data set, and a low degree of correlation (R(sup 2) < 0.16) in the Pandora and OMI data sets. NO2 columns typically exhibited a low to moderate degree of correlation with surface data in each data set. The results of linear regression analyses for O3 exhibited smaller errors relative to the observations than NO2 regressions. These results suggest that O3 partial column observations from future satellite instruments with sufficient sensitivity to the lower troposphere can be meaningful for surface air quality analysis.

nitrogen dioxide↗
NASA NTRS2015

Aircraft Measurements of BrO, IO, Glyoxal, NO2, H2O, O2-O2 and Aerosol Extinction Profiles in the Tropics: Comparison with Aircraft-/Ship-Based in Situ and Lidar Measurements

Tropospheric chemistry of halogens and organic carbon over tropical oceans modifies ozone and atmospheric aerosols, yet atmospheric models remain largely untested for lack of vertically resolved measurements of bromine monoxide (BrO), iodine monoxide (IO) and small oxygenated hydrocarbons like glyoxal (CHOCHO) in the tropical troposphere. BrO, IO, glyoxal, nitrogen dioxide (NO2), water vapor (H2O) and O2-O2 collision complexes (O4/ were measured by the University of Colorado Airborne Multi-AXis Differential Optical Absorption Spectroscopy (CU AMAXDOAS) instrument, aerosol extinction by high spectral resolution lidar (HSRL), in situ aerosol size distributions by an ultra high sensitivity aerosol spectrometer (UHSAS) and in situ H2O by vertical-cavity surface-emitting laser (VCSEL) hygrometer. Data are presented from two research flights (RF12, RF17) aboard the National Science Foundation/ National Center for Atmospheric Research Gulfstream V aircraft over the tropical Eastern Pacific Ocean (tEPO) as part of the "Tropical Ocean tRoposphere Exchange of Reactive halogens and Oxygenated hydrocarbons" (TORERO) project (January/February 2012). We assess the accuracy of O4 slant column density (SCD) measurements in the presence and absence of aerosols. Our O4-inferred aerosol extinction profiles at 477 nm agree within 6% with HSRL in the boundary layer and closely resemble the renormalized profile shape of Mie calculations constrained by UHSAS at low (sub-Rayleigh) aerosol extinction in the free troposphere. CU AMAX-DOAS provides a flexible choice of geometry, which we exploit to minimize the SCD in the reference spectrum (SCDREF, maximize signal-to-noise ratio) and to test the robustness of BrO, IO and glyoxal differential SCDs. The RF12 case study was conducted in pristine marine and free tropospheric air. The RF17 case study was conducted above the NOAA RV Ka'imimoana (TORERO cruise, KA-12-01) and provides independent validation data from ship-based in situ cavity-enhanced DOAS and MAX-DOAS. Inside the marine boundary layer (MBL) no BrO was detected (smaller than 0.5 pptv), and 0.2-0.55 pptv IO and 32-36 pptv glyoxal were observed. The near-surface concentrations agree within 30% (IO) and 10% (glyoxal) between ship and air-craft. The BrO concentration strongly increased with altitude to 3.0 pptv at 14.5 km (RF12, 9.1 to 8.6 deg N; 101.2 to 97.4 deg W). At 14.5 km, 5-10 pptv NO2 agree with model predictions and demonstrate good control over separating tropospheric from stratospheric absorbers (NO2 and BrO). Our profile retrievals have 12-20 degrees of freedom (DoF) and up to 500m vertical resolution. The tropospheric BrO vertical column density (VCD) was 1.5 x 10(exp 13) molec cm(exp -2) (RF12) and at least 0.5 x 10(exp 13) molec cm(exp -2) (RF17, 0- 10 km, lower limit). Tropospheric IO VCDs correspond to 2.1 x 10(exp 12) molec cm(exp -2) (RF12) and 2.5 x 10(exp 12) molec cm(exp -2) (RF17) and glyoxal VCDs of 2.6 x 10(exp 14) molec cm(exp -2) (RF12) and 2.7 x 10(exp 14) molec cm(exp -2) (RF17). Surprisingly, essentially all BrO as well as the dominant IO and glyoxal VCD fraction was located above 2 km (IO: 58 plus or minus 5 %, 0.1-0.2 pptv; glyoxal: 52 plus or minus 5 %, 3-20 pptv). To our knowledge there are no previous vertically resolved measurements of BrO and glyoxal from aircraft in the tropical free troposphere. The atmospheric implications are briefly discussed. Future studies are necessary to better understand the sources and impacts of free tropospheric halogens and oxygenated hydrocarbons on tropospheric ozone, aerosols, mercury oxidation and the oxidation capacity of the atmosphere.

Volkamer, R.↗
DOE OSTI2020

Materials Data on MgH8C2S2(NO2)2 by Materials Project

MgC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC2H8S2(NO2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCd(NO2)3 by Materials Project

CdTl(NO2)3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three CdTl(NO2)3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Cd–O bond lengths. Tl3+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.00 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Tl3+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ca(NO2)4 by Materials Project

K2Ca(NO2)4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one K2Ca(NO2)4 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.89 Å. Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ca–O bond lengths are 2.31 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.30 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH8C2S2(NO2)2 by Materials Project

MnC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnC2H8S2(NO2)2 clusters. Mn2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mn–N bond lengths are 2.15 Å. There are two shorter (2.20 Å) and two longer (2.30 Å) Mn–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc2Pt(NO2)4 by Materials Project

Tc2Pt(NO2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Tc2Pt(NO2)4 ribbon oriented in the (0, 1, 0) direction. Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.72–2.00 Å. Pt6+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Pt–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc7+ and one N1- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc7+ and one N1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Pd(NO2)4 by Materials Project

Re2Pd(NO2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Pd(NO2)4 sheet oriented in the (0, 0, 1) direction. Re5+ is bonded to five O2- atoms to form corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.11 Å. Pd2+ is bonded in a distorted square co-planar geometry to four N1+ atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Pd–N bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Re5+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH6C2(NO2)2 by Materials Project

NiC2H6(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiC2H6(NO2)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Ni–N bond lengths are 2.10 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Ni–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH16C6Se(NO2)4 by Materials Project

UC6H16Se(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UC6H16Se(NO2)4 ribbons oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom.

36 MATERIALS SCIENCE↗