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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H16PdC4S4(N5O3)2 by Materials Project

PdC4H16(N2S)4(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one PdC4H16(N2S)4 cluster. In the PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.76 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhN7ClO6 by Materials Project

RhNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two RhNCl clusters. In each RhNCl cluster, Rh4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Rh–N bond length is 1.72 Å. The Rh–Cl bond length is 2.62 Å. N+1.29+ is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a single-bond geometry to one Rh4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(N4O9)2 by Materials Project

Th(NO3)6N2 is Brookite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two nitric acid;thorium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H20SN8O13 by Materials Project

(NH4)4NH4SO4(NO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, two azanium;sulfuric acid molecules, and six nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16S(N3O5)2 by Materials Project

(NH4)4(NO3)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eight nitric acid molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO6 by Materials Project

(NO3)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NO)6 by Materials Project

PdN4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight azanide;palladium molecules and sixteen nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5H2(NO7)2 by Materials Project

Zn5(HO4)2(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two Zn5(HO4)2 sheets oriented in the (1, 0, 0) direction. In each Zn5(HO4)2 sheet, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the second Zn site, Zn is bonded to one H and three O atoms to form corner-sharing ZnHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. The Zn–H bond length is 1.67 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Zn–O bond length. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Zn–O bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H20SN8O13 by Materials Project

(NH4)4NH4SO4(NO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, two azanium;sulfuric acid molecules, and six nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO6 by Materials Project

(NO3)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four nitric acid molecules and six oxygen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2NO7 by Materials Project

NO3(TeO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four nitric acid molecules and two TeO2 sheets oriented in the (0, 0, 1) direction. In each TeO2 sheet, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH24C6(N7O6)2 by Materials Project

ZnC6H24(N2O)6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four ZnC6H24(N2O)6 clusters. In each ZnC6H24(N2O)6 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.86- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.86- site, N+1.86- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH36S8N11O18 by Materials Project

Ag(S2O3)4(NH4)9(NO3)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight nitric acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg(NO4)6 by Materials Project

MgO6Ce(NO3)6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four magnesium;dihydroxide;tetrahydrate molecules and four nsc 4314 molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH18C4N10O13 by Materials Project

UC4N8H18O7(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four UC4N8H18O7 clusters. In each UC4N8H18O7 cluster, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. There are eight inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the eighth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Physical, resource supply, and biological controls on nutrient processing along the river continuum

Nutrient impairment has led to damages to US surface and groundwater systems in excess of 100 billion dollars per year. Therefore, there is a strong need to develop methods to predict the transport, uptake, and export of nutrients along fluvial networks. We present results that are based on a data-driven mechanistic understanding of three factors that largely control nutrient uptake and export: 1) interactions between transport-related processes (mass transfer to metabolically active zones), 2) resource supply dynamics (nutrient concentration, stoichiometric constraints, etc.), and 3) biological controls (microbial community structure and function). Our results were generated from column experiments conducted along the Jemez River-Rio Grande continuum, which spans four orders of magnitude in mean annual discharge, more than 2000 m in altitude, and more than 500 km of stream longitude. Two resource supply injections were performed on each of the columns, i.e., a nitrate only addition, followed by a stoichiometrically ‘balanced’ 106Carbon:16Nitrogen:1Phosphorus addition. We quantified NO3-N uptake kinetics while constraining three variables: stream order, sediment type and type of injection (N vs stoichiometrically ‘balanced’ C:N:P). Following the laboratory nutrient uptake experiments, the columns were destructively sampled and the contents were homogenized to collect subsamples for DNA sequencing. Amplicon analysis was carried out as described by the Earth Microbiome Protocol for 16s and ITS sequencing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Strontium Speciation in Relevant Tank Waste Components Examined by Electrospray Ionization Mass Spectrometry

The identification of chemical species formed in complex nuclear waste is crucial for the development and employment of advanced separations technologies to remediate the Hanford site by processing tank waste. The current Tank Side Cesium Removal (TSCR) process deployed at Hanford utilizes crystalline silicotitanate (CST) ion exchange (IX) media to aid in the separation of low-activity waste for proper treatment and disposal. The inorganic IX media is highly selective for Cs but has been shown to also remove Sr from caustic simulants and small-scale IX processing of Hanford tank waste.(Fiskum, Rovira et al. 2019, Fiskum, Campbell et al. 2021, Westesen, Campbell et al. 2022) Quantitative Sr removal has not been observed in all tank waste supernates tested; thus, to better understand Sr removal and effectively predict processing behavior through TSCR, it is necessary to first investigate Sr speciation in tank waste. This work utilized electrospray ionization mass spectrometry (ESI-MS) to identify ionic Sr complexes that form in the presence of NO 3 –, NO 2 –, OH–, and Cl–. Although our results show that NO 3 –, NO 2 –, and OH– are competitive for Sr 2+ binding, previous data from IX studies indicate that [SrOH] + is not the dominant species of concern in tank waste processing schemes.(Fiskum, Campbell and Trang-Le 2020) Our results show that the [Sr(NO3)]+ species and the [Sr(NO2)] + species form in considerable abundances, which may affect the ability to separate Sr using CST in nuclear waste separation processes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗