Search NASA⌕ Search

SEARCH · Search NASA

Results for “Os(OF)2”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmB4Os by Materials Project

TmOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.62–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.75–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UB4Os by Materials Project

UOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. Os2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.41 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Os2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Os2+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuB4Os by Materials Project

PuOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating the non-classical M-H 2 bonding in OsClH 3 (PPh 3 ) 3

Dihydrogen ligation to metal centers results in a wide range of metal-hydrogen interactions. Compounds containing non-classical dihydrogen ligands in which the H-H contacts are significantly longer than the 0.74 A distance found in solid H 2 are classified as Kubas-like compounds, stretched dihydrogen ligands, or compressed dihydrides, depending on the H-H contact length. Compounds containing stretched dihydrogen and compressed dihydride ligands are somewhat rare. Developing a more complete understanding of the metal-hydrogen and hydrogen-hydrogen interactions in these species may provide insights into the mechanisms for the oxidative addition reaction and hydrogen storage. Here, we use diffraction and inelastic neutron scattering (INS) measurements, paired with both molecular and solid-state density functional theory (DFT), to fully characterize the nature of the metal-hydrogen and hydrogen-hydrogen interactions in a previously reported compound, OsClH 3 (PPh 3 ) 3 . In that report, the H-H distance was measured as 1.48(2) A by single-crystal neutron diffraction and was described as a "stretched" dihydrogen. The INS-generated phonon density of states is well described by the DFT calculations, including those normal modes dominated by the vibrational motions of the three Os-ligated hydrogen atoms. Additionally, the resulting calculated electron charge density landscape indicates that there is no remnant bonding character between the Os-ligated hydrogen atoms in the compound. Based on these findings, we update the understanding of the metal-hydrogen bonding in this complex and reclassify it as a compressed dihydride. As such, OsClH 3 (PPh 3 ) 3 represents a rare example of a non-classical compressed dihydride species.

08 HYDROGEN↗
DOE OSTI2020

Materials Data on Te7OsO5F32 by Materials Project

OsTe7O5F32 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one OsTe7O5F32 cluster. Os8+ is bonded to five O2- and one F1- atom to form distorted OsO5F octahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Os–O bond distances ranging from 1.68–1.93 Å. The Os–F bond length is 2.18 Å. There are seven inequivalent Te+4.86+ sites. In the first Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.44 Å. In the second Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.58 Å. In the third Te+4.86+ site, Te+4.86+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.87–2.63 Å. In the fourth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fifth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 44°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the sixth Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the seventh Te+4.86+ site, Te+4.86+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one OsO5F octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Os8+ and one Te+4.86+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Os8+ and one Te+4.86+ atom. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Os8+ and one Te+4.86+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Te+4.86+ atoms. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Te+4.86+ atoms. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom. In the thirty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Te+4.86+ atoms. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te+4.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdOs2(NO2)4 by Materials Project

Cd(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four cadmium molecules, and eight OsO4 clusters. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnOs2(NO2)4 by Materials Project

Zn(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight OsO4 clusters, and four zinc molecules. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2OsCl12 by Materials Project

OsTe2Cl12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one OsTe2Cl12 sheet oriented in the (0, 0, 1) direction. Os4+ is bonded to six Cl1- atoms to form OsCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.34 Å) and four longer (2.35 Å) Os–Cl bond lengths. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three equivalent OsCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–Cl bond distances ranging from 2.35–3.01 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Os4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Os4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Os4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsO2F3 by Materials Project

OsO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two OsO2F3 clusters. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.89–2.05 Å. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3OsO7 by Materials Project

Gd3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.24–2.60 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.52 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.54 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.75 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Gd–O bond distances ranging from 2.25–2.61 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.73 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.93–2.03 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with six OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Os trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with eight OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OGd3Os tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with seven OGd3Os tetrahedra, corners with four OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the ninth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with seven OGd3Os tetrahedra, corners with two OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with four OGd3Os tetrahedra. In the fourteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra, corners with four OGd3Os trigonal pyramids, edges with three OGd3Os tetrahedra, and an edgeedge with one OGd3Os trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsO2F3 by Materials Project

OsO2F3 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two OsO2F3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There is three shorter (1.89 Å) and two longer (2.04 Å) Os–F bond length. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsPt4 by Materials Project

Pt2Os(Pt)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six platinum black molecules and three Pt2Os sheets oriented in the (0, 0, 1) direction. In each Pt2Os sheet, Os2- is bonded to six equivalent Os2- and six equivalent Pt+0.50+ atoms to form a mixture of face, edge, and corner-sharing OsOs6Pt6 cuboctahedra. All Os–Os bond lengths are 2.80 Å. All Os–Pt bond lengths are 2.71 Å. Pt+0.50+ is bonded in a 3-coordinate geometry to three equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Investigating Secondary Aerosol Processes in the Amazon through Molecular-level Characterization of Semi-Volatile Organics

In areas where biogenic emissions are oxidized in the presence of anthropogenic pollutants, it has become increasingly apparent that secondary organic aerosol (SOA) formation from biogenic volatile organic compounds (BVOCs) is substantially enhanced. The Amazon forest is the dominant source of BVOCs globally, and the forest is rapidly being converted to urban and agricultural uses. We participated in a collaborative field study located in the Amazon region around Manaus, Brazil, in 2014 (Green Ocean Amazon; GoAmazon). This study was designed to comprehensively examine how BVOC emissions (specifically, the most highly emitted non-methane hydrocarbon, isoprene, and lesser studied sesquiterpenes) and their interaction with anthropogenic pollution (i.e., nitrogen oxides, sulfur dioxide, and black carbon) alter the atmosphere’s oxidative capacity, influence secondary aerosol formation, atmospheric composition and, ultimately, affect the earth’s radiation balance and climate. We provide the first hourly, in-situ measurement of 30 sesquiterpenes and 4 diterpenes, roughly estimating that sesquiterpene oxidation contributes to 10-14% of ozone reactive loss by terpenes and at least 0.4–5% (median 1 %) of total submicron OA mass. However, this is likely a low-end estimate, as evidence for additional unaccounted sesquiterpenes and their oxidation products clearly exists. We also provide new perspectives on sulfate, NO x , and particle acidity influencing isoprene-derived SOA, comparing the central Amazon environment with Southeastern U.S.A. summer, representing clean to polluted conditions, respectively. We find that summed concentrations of isoprene-derived SOA tracers correlated with particulate sulfate spanning three orders of magnitude, suggesting that 1 μg m -3 reduction in sulfate corresponds with at least ~0.5 μg m -3 reduction in isoprene-derived SOA. We also find that SOA mass derived from isoprene oxidation in the presence of NO x is primarily comprised of aerosol sulfate bound with isoprene oxidation products (i.e. organosulfates), ~97% in the Amazon and ~55% in the Southeastern U.S. We infer under natural conditions in high isoprene emission regions, preindustrial aerosol sulfate was almost exclusively isoprene-derived organosulfates, which are traditionally thought as representative of anthropogenic influence. We further report the first field observations showing that particle acidity impacts the distribution of isoprene oxidation tracers in the gas and particle phases, providing physicochemical insight into isoprene SOA formation chemistry. Coupled with other co-located measurements by the DOE Atmospheric Radiation Measurement (ARM) team and collaborating PIs at our measurement site (called T3), on the G1 aircraft, and at additional field sites (T0, T1, T2) this data set has been used to understand emission, oxidation, and particle formation pathways at the molecular level, to elucidate how these pathways change when influenced by anthropogenic sources, and to evaluate their importance for the atmospheric budget of aerosols and the earth’s radiation balance on regional scales. Recommendations: Further constraint of the role of sesquiterpenes on ozone (O 3 ) reactivity and SOA formation is limited by the availability of authentic standards and synthesized compounds of sesquiterpenes and their oxidation products. Future research efforts should focus on making such standards available via custom synthesis to allow for accurate quantification and focused oxidation experiments that will fully elucidate the chemistry of these compounds in the atmosphere. Further, reductions in aerosol sulfate (via SO 2 emissions control) continues to be one of the most effective methods to reduce SOA formation from isoprene, but the concerted role of ammonia (NH 3 ) gas emissions from (agricultural) industry and other sources requires more investigation to better understand the role of aerosol acidity in SOA formation and potential controls. As GoAmazon particles can be more acidic compared to areas with greater anthropogenic NH 3 emissions, this promotes relatively greater organosulfate (OS) formation from isoprene even in the presence of NO x . Because OS and inorganic sulfate differ in water uptake properties, this implies preindustrial aerosol sulfate (albeit less abundant) may have been less reflective than current earth system models assume. Further research should investigate the radiative impacts of organic vs inorganic sulfate in aerosols to improve model representation. Finally, future work (currently underway) should include constraint of the contributions of monoterpene (C 10 H 16 ) BVOCs and biomass burning VOCs as precursors to SOA formation in the region as well as their impacts on radiative forcing in the climate system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

An Experimental Feasibility Study on Applying Neutron Tomography to Encapsulated Spent Nuclear Fuel - 20050

Visual inspection makes easier to ensure the integrity and safety of spent nuclear fuel (SNF) than any classical techniques. Various classical techniques have been applied but there are no reliable methods to qualitatively and quantitatively verify spent fuel in dry storage. Thus, the present authors have developed the prototype safeguards apparatus for dry storage employing the array of He-4 gas scintillation detectors (S670E, Arktis Radiation Detectors Ltd., Switzerland), newly designed to simultaneously measure thermal and fast neutrons without any moderators. The S670E detector has a cylindrical shape with a diameter of 52 mm and active length of 600 mm (total length: 875 mm). The detector is filled by He-4 gas with an approximate pressure of 180 bar for fast neutron detection, and its inner wall is coated by Li-6 for thermal neutron detection. The scintillation lights generated via Li-6 nuclear reaction and elastic scattering are collected by 24 SiPMs linearly paired at the center of the detector. The detector delivers a TTL (Transistor-Transistor Logic) output for pulse readout and UART (Universal Asynchronous Receiver Transmitter) for device control. In order to assess feasibility of the apparatus, an experimental system has been designed, built, and optimized via computational studies. Cf-252 neutron sources and linearly arrayed detectors, working as a single detector, were occupied for this study due to the difficulties in working with SNF. The laboratory scale cask (diameter: 0.67 m, height: 1.5 m), minimized by a factor of 10 compared to the actual thickness of a commercial TN-32 cask, was also manufactured. The detector array was designed to rotate the lab-scale cask and obtain 36 image profiles at every 10 degrees. All profiles were aligned in single frame image called a sinogram, and the cross-sectional image was then fabricated by the inverse radon transform algorithm. These experiments have been repeated with different configurations and numbers of sources. Some gamma-ray sources were also measured with neutron sources in order to distinguish between neutron and gamma-ray pulses. Basically, a He-4 detector is designed to run on Linux OS so it is difficult to directly apply to Windows-based equipment widely used in S. Korea. Therefore, a new data acquisition board working on Windows OS was designed and built. The board mainly consists of FPGA (Field Programmable Gate Array) and SoC (System on Chip) for TTL pulse readout, sorting measured data, and transferring data to a user interface. In conclusion, the tomographic system at lab-scale has shown considerable potential to detect a partial or gross defect of encapsulated assemblies in dry storage. Next steps of this study will be to 1) repeatedly carry out experiments to demonstrate scientific reliability and validity, and 2) numerically integrate signals with weight factors to enhance the image quality since the suggested system based on passive interrogation method requires longer measurement time. Finally, the system will apply to a commercial dry storage phased out soon in S. Korea. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Development of Half-Sandwich Ru, Os, Rh, and Ir Complexes Bearing the Pyridine-2-ylmethanimine Bidentate Ligand Derived from 7-Chloroquinazolin-4(3H)-one with Enhanced Antiproliferative Activity

Kinesin spindle protein (KSP) inhibitors are one of the most promising anticancer agents developed in recent years. Herein, we report the synthesis of ispinesib-core pyridine derivative conjugates, which are potent KSP inhibitors, with half-sandwich complexes of ruthenium, osmium, rhodium, and iridium. Conjugation of 7-chloroquinazolin-4(3H)-one with the pyridine-2-ylmethylimine group and the organometallic moiety resulted in up to a 36-fold increased cytotoxicity with IC 50 values in the micromolar and nanomolar range also toward drug-resistant cells. All studied conjugates increased the percentage of cells in the G 2 /M phase, simultaneously decreasing the number of cells in the G 1 /G 0 phase, suggesting mitotic arrest. Additionally, ruthenium derivatives were able to generate reactive oxygen species (ROS); however, no significant influence of the organometallic moiety on KSP inhibition was observed, which suggests that conjugation of a KSP inhibitor with the organometallic moiety modulates its mechanism of action.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on OsC8I4N3OF by Materials Project

OsC8N3OI4F crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two OsC8N3OI4F ribbons oriented in the (0, 0, 1) direction. Os2- is bonded in a distorted linear geometry to one N3-, four I1-, and one F1- atom. The Os–N bond length is 1.76 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Os–I bond lengths. The Os–F bond length is 1.95 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.24 Å. The C–N bond length is 1.26 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the third C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.64 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.65 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted linear geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.96 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.25 Å. In the eighth C+2.25+ site, C+2.25+ is bonded in a bent 150 degrees geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.99 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two C+2.25+ atoms. In the second N3- site, N3- is bonded in a linear geometry to one Os2- and one O2- atom. The N–O bond length is 1.18 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four C+2.25+ and one I1- atom. The N–I bond length is 3.47 Å. O2- is bonded in a single-bond geometry to one N3- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Os2-, one C+2.25+, one N3-, and one F1- atom. The I–F bond length is 3.14 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Os2- and one C+2.25+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. F1- is bonded in a single-bond geometry to one Os2- and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsSeS3Cl4 by Materials Project

OsSeS3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.24–2.29 Å. There are a spread of Os–Cl bond distances ranging from 2.40–2.44 Å. In the second Os6+ site, Os6+ is bonded to three S2- and two Cl1- atoms to form edge-sharing OsS3Cl2 square pyramids. There are one shorter (2.24 Å) and two longer (2.27 Å) Os–S bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Os–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.84 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Se–S bond distances ranging from 2.24–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Se4+, one S2-, and four Cl1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–Cl bond distances ranging from 3.41–3.80 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Se4+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Os6+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Os6+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one S2- atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+, one Se4+, and one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗