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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbSe2S(NF3)2 by Materials Project

SN2SbF6(Se)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 25278-09-5 molecules, sixteen selenium molecules, and eight SbF6 clusters. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS3(NF3)2 by Materials Project

N2S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSe3(NF3)2 by Materials Project

N2Se3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2Se3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS3(NF3)2 by Materials Project

N2S3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NF3)2 by Materials Project

CeF4(NF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of eight monofluoroamine molecules and two CeF4 ribbons oriented in the (1, 0, 0) direction. In each CeF4 ribbon, there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six F1- atoms to form edge-sharing CeF6 octahedra. There are a spread of Ce–F bond distances ranging from 2.03–2.30 Å. In the second Ce4+ site, Ce4+ is bonded to six F1- atoms to form edge-sharing CeF6 octahedra. There are a spread of Ce–F bond distances ranging from 2.03–2.30 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ce4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms. In the eighth F1- site, F1- is bonded in a water-like geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24OsC8(NF3)2 by Materials Project

FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one C+1.25- and one F1- atom. The H–F bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two C+1.25- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the twelfth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C+1.25- atoms. F1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(NF3)2 by Materials Project

ZrF4(NF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and four ZrF4 ribbons oriented in the (1, 0, 0) direction. In each ZrF4 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH8(NF3)2 by Materials Project

(NH4)2ZrF6 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four ammonia molecules; four ammonia molecules; four ammonium molecules; eight hydrogen molecules; and four ZrHF6 ribbons oriented in the (1, 0, 0) direction. In each ZrHF6 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.97–2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.00–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.38 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.06 Å) and one longer (1.28 Å) H–F bond length. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12(NF2)3 by Materials Project

(NH4)3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, two InF6 clusters, and two InH8(NF3)2 clusters. In each InF6 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom. In each InH8(NF3)2 cluster, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.15 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four 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- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Se3S3(NF3)4 by Materials Project

Se(NS)2AsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four Se(NS)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsSe2S(NF3)2 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ and one F1- atom. The Se–F bond length is 2.77 Å. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N+3.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each Se(NS)2 cluster, there are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAs2S6(NF3)6 by Materials Project

Co(AsF6)2(NSF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt molecules, four AsF6 clusters, and twelve NSF clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NSF cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one F1- atom. The S–F bond length is 1.68 Å. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
NASA NTRS2013

NF3: UV Absorption Spectrum Temperature Dependence and the Atmospheric and Climate Forcing Implications

Nitrogen trifluoride (NF3) is an atmospherically persistent greenhouse gas that is primarily removed by UV photolysis and reaction with O((sup 1)D) atoms. In this work, the NF3 gas-phase UV absorption spectrum, sigma(delta,T), was measured at 16 wavelengths between 184.95 and 250 nm at temperatures between 212 and 296 K. A significant spectrum temperature dependence was observed in the wavelength region most relevant to atmospheric photolysis (200-220 nm) with a decrease in sigma(210 nm,T) of approximately 45 percent between 296 and 212 K. Atmospheric photolysis rates and global annually averaged lifetimes of NF3 were calculated using the Goddard Space Flight Center 2-D model and the sigma(delta,T) parameterization developed in this work. Including the UV absorption spectrum temperature dependence increased the stratospheric photolysis lifetime from 610 to 762 years and the total global lifetime from 484 to 585 years; the NF3 global warming potentials on the 20-, 100-, and 500-year time horizons increased less than 0.3, 1.1, and 6.5 percent to 13,300, 17,700, and 19,700, respectively.

nitrogen trifluoride↗
DOE OSTI2024

The dataset of in-situ measurements of chemically and radiatively important atmospheric gases from the Advanced Global Atmospheric Gas Experiment (AGAGE) and affiliated stations (2024R1)

In the ALE/GAGE/AGAGE global network program, continuous high frequency gas chromatographic measurements of four biogenic/anthropogenic gases (methane, CH4; nitrous oxide, N2O; hydrogen, H2; and carbon monoxide, CO) and several anthropogenic gases that contribute to stratospheric ozone destruction and/or to the greenhouse effect have been carried out at five globally distributed sites for several years. The program, which began in 1978, is divided into three parts associated with three changes in instrumentation: the Atmospheric Lifetime Experiment (ALE), which used Hewlett Packard HP5840 gas chromatographs; the Global Atmospheric Gases Experiment (GAGE), which used HP5880 gas chromatographs; and the present Advanced GAGE (AGAGE). AGAGE uses two types of instruments: a gas chromatograph with multiple detectors (GC-MD), and a gas chromatograph with mass spectrometric analysis (GC-MS). Beginning in January 2004, an improved cryogenic preconcentration system (Medusa) replaced the absorption-desorption module in the GC-MS systems at Mace Head and Cape Grim; this provided improved capability to measure a broader range of volatile perfluorocarbons with high global warming potentials. The Medusa GC-MS systems were subsequently used at other AGAGE stations (Trinidad Head, Barbados, American Samoa, Zeppelin, Jungfraujoch, and Goan) after the initial setup at Mace Head and Cape Grim. More information may be found on the AGAGE home page: https://agage.mit.edu/instruments.Data from the AGAGE and affiliated stations (total of 10 sites) between August 1993 and June 2023 are provided in “Agage_gcmd_gcms_data_2024_07_11.tar.gz” (compressed tar file). The metadata file has information on each station and currently released species. The standard scales used in archived species are listed in "AGAGE_scale_2024_v1.pdf". Additional information can be found on the AGAGE website (https://agage.mit.edu).Update: Dec. 4, 20241. The Cape Grim H2_PDD data are updated in this release ((H2_PDD values in previous release are wrong due to coding error). All other data in this release are the same as previous version ("Agage_gcmd_gcms.data.2024_07_11.tar.gz")2. The latest data are saved in "Agage_gcmd_gcms.data.2024_12_04.tar.gz"

54 ENVIRONMENTAL SCIENCES↗