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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrP2H16N3O10 by Materials Project

CrP2H14(NO3)3H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two CrP2H14(NO3)3 ribbons oriented in the (0, 1, 0) direction. In each CrP2H14(NO3)3 ribbon, Cr3+ is bonded to three N3- and three O2- atoms to form CrN3O3 octahedra that share corners with two PO4 tetrahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Cr–N bond lengths. There are one shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrN3O3 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrN3O3 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(N4O9)2 by Materials Project

Pu(NO3)6N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Pu(NO3)6 clusters. In each Pu(NO3)6 cluster, Pu4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pu–O bond distances ranging from 2.44–2.48 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ and one N4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NO5)2 by Materials Project

Sr(NO3)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen peroxide molecules and two Sr(NO3)2 ribbons oriented in the (1, 0, 1) direction. In each Sr(NO3)2 ribbon, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.73 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(NO4)2 by Materials Project

Cd(NO3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Cd(NO3)2 sheets oriented in the (0, 0, 1) direction. In each Cd(NO3)2 sheet, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cd and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Cd and one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuN7O15 by Materials Project

Lu(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Lu(NO3)5 clusters. In each Lu(NO3)5 cluster, Lu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Lu–O bond distances ranging from 2.36–2.51 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Lu3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Lu3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gas-Phase Stability of Large Lanthanide:Ligand Clusters Evaluated Using Collision-Induced Dissociation

Introduction In the reprocessing of f-elements present in used nuclear fuels, a variety of diglycolamides (DGA’s) are used as extractants for actinide partitioning. In particular, the Actinide-Lanthanide Separation (ALSEP) process typically utilizes either the N,N,N’,N’-tetraoctyl diglycolamide (TODGA) or N,N,N',N'-tetra-2-ethylhexyl diglycolamide (T2EHDGA) extractant ligands following the partitioning of uranium and plutonium from used nuclear fuel. To better understand fundamental interactions in these processes, covalent bonding of several f-elements with diglycolamides, primarily TODGA, is investigated in the gas phase using nanospray ionization and a quadrupole time-of-flight mass spectrometer. Further, analysis of the identity and relative strength of the cluster is enabled by MS2 isolation and collision induced dissociation. Methods Metal ion cluster analysis was completed using a Bruker (Billerica, MA, USA) mircOTOF-Q II quadrupole time-of-flight mass spectrometer with a CaptiveSpray nanospray ion source. Detection was accomplished using positive ionization mode. Metal: ligand solutions were assembled as 30 µM europium nitrate, samarium nitrate, cerium nitrate, or holmium nitrate and 3 µM DGA in acetonitrile or a 50:50 mixture of acetonitrile: isopropanol. Preliminary data The samarium cluster experiments yielded clusters with a samarium:TODGA ratio of up to 1:7 able to be isolated and evidence of greater ratios present in the mass spectrum. This is surprising, as metal clusters are not expected to have a coordination space able to accommodate this many TODGA ligands, due to its size and tridenticity. Collisional activation of [Sm(TODGA)3]3+ suggested loss of a TODGA radical cation, in addition to ligand fragmentation. In contrast, activation of clusters with higher Sm:TODGA ratios resulted in loss of entire ligands, with no evidence of fragmentation. A lower collision energy was required to remove ligands as the number of bound TODGAs increased, suggesting that in larger clusters, ligands are more delicately complexed to the metal. In addition, several clusters were observed with the composition [Sm(NO3)x(TODGA)n x]+3 x. With a single nitrate ion, clusters with up to six TODGAs were able to be isolated. In a similar pattern to the samarium clusters containing only TODGA, less collision energy was required to eliminate one or more TODGAs with increasing size. Clusters with composition [Sm(NO3)(TODGA)n-1]2+ appeared in lower abundance and were more collisionally stable than [Sm(TODGA)n]3+ clusters. With two nitrate ions, only clusters with a single TODGA were able to be isolated. Analogous europium experiments resulted in similar clusters. Ratios of up to 1:7 Eu:TODGA and clusters with one nitrate and up to five TODGAs were isolated. In clusters with two nitrate ions, only one or two TODGAs were observed to be bound. Similar to samarium, MS2 experiments with the Eu clusters suggested that larger clusters required less collision energy to eliminate TODGA. Europium clusters with the composition [Eu(NO3)(TODGA)n-1]2+ were observed in greater abundance and with greater stability than the equivalent cluster with the composition [Eu(TODGA)n]3+. Novel Aspect These are the first reported Ln:TODGA clusters, allowing us to begin to investigate intrinsic complexation of lanthanides with process-relevant ligands.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Simultaneous immobilization of aqueous co-contaminants using a bismuth layered material

The remediation of co-located contaminants in the vadose zone can be challenging due to accessibility and different responses of different contaminants to remedial actions. At the Hanford Site (WA, USA), multiple contaminants are present in the vadose zone and groundwater, including I, Tc, U, Cr, and NO3. We used a bismuth layered oxide in a series of batch experiments to test aqueous removal of multiple contaminants, including Tc, Cr, and U, as well as potentially competing anions, including NO3 and I. The results demonstrated successful removal of all four contaminants (>98% removal from the aqueous phase after 30 days) when tested individually. When contaminants were combined, a slight decrease in Tc removal occurred (-6%). The addition of sediment decreased the removal for Tc and I, but U and Cr removal was unaffected. Competition with anions released from the sediment likely caused the decreased removal of Tc and I and indicated that bismuth is less selective for these two contaminants. The results of these batch tests demonstrated that the bismuth based oxy-hydroxide material is a promising material for sequestering multiple contaminants in situ.

Lawter, Amanda R.↗
DOE OSTI2020

Redox-Based Electrochemical Affinity Sensor for Detection of Aqueous Pertechnetate Anion

Rapid, selective, in-situ detection of TcO4- in multicomponent matrices consisting of interfering anions such as the ubiquitous NO3- and Cl- or the isostructural and isoelectronic CrO42- is challenging. Present sensors mostly lack the selectivity to exclude these interferences, or the sensitivity to meet the detection limits that are lower than the drinking water standards across the globe. This work presents an affinity based electrochemical sensor for TcO4- detection that relies on selective reductive precipitation of aqueous TcO4- induced by a capture probe immobilized on an electrode platform. This results in a direct decrease of the electron transfer current, the magnitude of the decrease being proportional to the amount of TcO4- added. Using this approach, we were able to achieve a detection limit of 1x10-10 M, which is lower than the drinking water standard of 5.2x10-10 M set by United States Environmental Protection Agency. Our proposed approach also allowed us to detect TcO4- from a multicomponent groundwater sample obtained from a well at the Hanford site in Washington (well 299-W19-36) that also contained NO3- , Cl- and CrO42-, without discernably affecting the detection limits.

Chatterjee, Sayandev↗
DOE OSTI2024

A Tale of Two Catchments: Causality Analysis and Isotope Systematics Reveal Mountainous Watershed Traits That Regulate the Retention and Release of Nitrogen

Abstract Mountainous watersheds are characterized by variability in functional traits, including vegetation, topography, geology, and geomorphology, which determine nitrogen (N) retention, and release. Coal Creek and East River are two contrasting catchments within the Upper Colorado River Basin that differ markedly in total nitrate (NO 3 − ) export. The East River has a diverse vegetation cover, and sinuous floodplains, and is underlain by N‐rich marine shale. At 0.21 ± 0.14 kg ha −1 yr −1 , the East River exports ∼3.5 times more NO 3 − relative to the conifer‐dominated Coal Creek (0.06 ± 0.02 kg ha −1 yr −1 ). While this can partly be explained by the larger size of the East River, the distinct watershed traits of these two catchments imply different mechanisms controlling the aggregate N‐export signal. A causality analysis shows physical and biogenic processes were critical in determining NO 3 − export from the East River catchment. Stable isotope ratios of NO 3 − (δ 15 N NO3 and δ 18 O NO3 ) show the East River catchment is a strong hotspot for biogeochemical processing of NO 3 − at the hillslope soil‐saprolite. By contrast, the conifer‐dominated Coal Creek retained nearly all atmospherically deposited NO 3 − , and its export was controlled by catchment hydrological traits (i.e., snowmelt periods and water table depth). The conservative N‐cycle within Coal Creek is likely due to the abundance of conifer trees, and smaller riparian regions, retaining more NO 3 − overall and reduced processing prior to export. This study highlights the value of integrating isotope systematics to link watershed functional traits to mechanisms of watershed element retention and release.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

In this work, we present a parameterization of Sr2+ and Ba2+ cations, which expands the alkali earth set of cations of the Madrid-2019 force field. We have tested the model against the experimental densities of eight different salts, namely, SrCl2, SrBr2, SrI2, Sr(NO3)2, BaCl2, BaBr2, BaI2, and Ba(NO3)2. The force field is able to reproduce the experimental densities of all these salts up to their solubility limit. Furthermore, we have computed the viscosities for two selected salts, finding that the experimental values are overestimated, but the predictions are still reasonable. Finally, the structural properties for all the salts have been calculated with this model and align remarkably well with experimental observations.

Chemistry↗
DOE OSTI2021

Influence of Agricultural Managed Aquifer Recharge (AgMAR) and Stratigraphic Heterogeneities on Nitrate Reduction in the Deep Subsurface

This data package contains input files for TOUGHREACT for a modeling study examining the effects of managed aquifer recharge on agricultural lands on nitrate cycling and transport in the Central Valley of CA near Modesto. The files contain all the geochemical species, reactions, and hydrological parameters for the model. The files are text files used for the TOUGH family of code created by LBNL. To use the files a license is required. https://tough.lbl.gov/licensing-download/toughreact-licensing-download/Accompanying Paper Abstract: Agricultural managed aquifer recharge (AgMAR) is a proposed management strategy whereby surface water flows are used to intentionally flood croplands with the purpose of recharging underlying aquifers. However, legacy nitrate (NO3-) contamination in agriculturally-intensive regions poses a threat to groundwater resources under AgMAR. To address these concerns, we use a reactive transport modeling framework to better understand the effects of AgMAR management strategies (i.e., by varying the frequency, duration between flooding events, and amount of water) on N leaching to groundwater under different stratigraphic configurations and antecedent moisture conditions. In particular, we examine the potential of denitrification and nitrogen retention in deep vadose zone sediments (~15 m) using variable AgMAR application rates on two-dimensional representations of differently textured soils, soils with discontinuous bands/channels, and soils with preferential flow paths characteristic of typical agricultural field sites. Our results indicate that finer textured sediments, such as silt loams, alone or embedded within high flow regions, are important reducing zones providing conditions needed for denitrification. Simulation results further suggest that applying water all-at-once rather than in increments for a fixed volume of recharge transports higher concentrations of NO3- deeper into the profile, which has the potential to exacerbate groundwater quality. This transport into deeper depths can be aggravated by wetter antecedent soil moisture conditions. However, applying water all-at-once also increases denitrification within the vadose zone by promoting anoxic conditions. We conclude that AgMAR management strategies can be designed to enhance denitrification in the subsurface and reduce N leaching to groundwater, while specifically accounting for lithologic heterogeneity, antecedent soil moisture conditions, and depth to the water table. Our findings are potentially relevant to other systems that experience flooding inundation such as riparian corridors, floodplains, wetlands, and other managed landscapes like dedicated recharge basins.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Role of copper in nitrous oxide accumulation in wetland soils from Illinois and South Carolina and stream sediments from Tennessee

Denitrification is microbially-mediated through enzymes containing metal cofactors. Laboratory studies of pure cultures have highlighted that the availability of copper (Cu), required for the multicopper enzyme nitrous oxide reductase, can limit nitrous oxide (N2O) reduction. However, in natural aquatic systems, such as wetlands and hyporheic zones in stream beds, the role of Cu in controlling denitrification remains incompletely understood. In this study, we collected soils and sediments from three natural environments -- riparian wetlands, marsh wetlands, and a stream -- to investigate their nitrogen species transformation activity at background Cu levels and different supplemented Cu loadings. All of the systems contained solid-phase associated Cu below or around geological levels (40–280 nmol g-1) and exhibited low dissolved Cu (3–50 nM), which made them appropriate sites for evaluating the effect of limited Cu availability on denitrification.The dataset contains the variation in the nutrient (nitrate (NO3-), nitrite (NO2-), and ammonium (NH4+)) and N2O concentrations during the incubation experiments to evaluate the effect of Cu. We have also reported the variation in metal concentrations (Cu, iron(Fe) and manganese (Mn)) and dissolved organic carbon (DOC) concentrations during the incubations. The parameters obtained using a kinetic model to quantitatively report the effect of Cu on nitrogen species conversion in natural aquatic systems are also added in the dataset. The dataset also contains the labile concentration of Cu estimated using a speciation model in MINTEQ. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units.Our study suggests that high concentrations of N2O accumulated in all microcosms lacking Cu amendment except for one stream sediment sample. With Cu added to provide dissolved concentrations at trace levels (10–300 nM), the reduction rate of N2O to N2 in the wetland soils and stream sediments was enhanced. A kinetic model could account for the trends in nitrogen species by combining the reactions for microbial reduction of NO3- to NO2-/N2O/N2 and abiotic reduction of NO2 to nitrogen (N2_. The model revealed that the rate of N2O to N2 conversion increased significantly in the presence of Cu. For riparian wetland soils and stream sediments, the kinetic model also suggested that overall denitrification is driven by abiotic reduction of NO2- in the presence of inorganic electron donors. This study demonstrated that natural aquatic systems containing Cu at concentrations less than or equal to crustal abundances may display incomplete reduction of N2O to N2 that would cause N2O accumulation and release to the atmosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on ZrNO6 by Materials Project

ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2NO6 by Materials Project

Bi2O3NO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NO3 clusters and two Bi2O3 sheets oriented in the (0, 0, 1) direction. In each NO3 cluster, N5+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.16 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In each Bi2O3 sheet, there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VN3O10 by Materials Project

VO(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VO(NO3)3 clusters. V5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.25 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.34 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one V5+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V5+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one V5+ and one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one V5+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one V5+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one V5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(NO4)2 by Materials Project

MoO2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoO2(NO3)2 ribbons oriented in the (0, 1, 0) direction. Mo6+ is bonded to seven O2- atoms to form distorted corner-sharing MoO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ion Exchange Processing of AW-105 Hanford Tank Waste through Crystalline Silicotitanate in a Staged 2- then 3-Column System

The Hanford Site stores an estimated 56 million gallons of mixed radioactive and chemically hazardous waste in large underground tanks. In support of the Direct Feed Low-Activity Waste (DFLAW) Program for expediting Hanford tank waste supernate treatment, laboratory-scale ion exchange processing using prototypic unit operations was conducted on AW-105 tank waste at the Pacific Northwest National Laboratory Radiochemical Processing Laboratory. This report describes the small-scale ion exchange testing with 9.2 L of diluted and filtered supernate from Tank 241-AW-105 (hereafter referred to as AW-105) at 16 °C (62 °F). One of the waste acceptance criteria (WAC) for the Waste Treatment Plant (WTP) Low-Activity Waste Facility is that the waste must contain less than 3.18×10 -5 Ci 137 Cs per mole of Na. For the AW-105 tank waste to meet this criterion, only 0.225% of the influent 137 Cs concentration may be delivered to the WTP; this requires a Cs decontamination factor of 445. Testing with AW-105 matched current Tank Side Cesium Removal (TSCR) facility prototypic operations where a lead-lag configuration was used until the lag column reached the WAC limit, then a polish column was brought online for continued processing in a lead-lag-polish column configuration. Feed was processed at 1.9 bed volumes (BVs) per hour; the flowrate, in terms of contact time with the crystalline silicotitanate (CST) bed, matched the expected flowrate at TSCR. The Cs-decontaminated product was retained for vitrification testing (to be reported separately). The lead column reached 83% Cs breakthrough after processing ~1500 BVs of feed; the 50% Cs breakthrough was interpolated from the breakthrough data and occurred at 1041 BVs. Despite the AW-105 having a significantly higher K concentration (0.55 M compared to 0.10 M), testing compared to previous AP-107 ion exchange column testing at 16 °C showed no difference in BVs processed to reach the WAC on the lead column and only an approximate ~20 BV decrease in volume processed to reach the WAC limit on the lag column. The negligible differences in capacity despite the 5x concentration differences in K was determined to be due to the significantly lower NO3 concentration in the AW-105 supernate compared to the AP-107 tank waste matrix. A comparison in breakthrough curves for the two tests also indicated slightly faster kinetic behavior in the AW-105, with the variations in feed matrices (lower NO3 concentration) likely responsible for the deviation. The Cs effluent from the lag column reached the WAC limit after processing 772 BVs. Anticipating this breakthrough point, the polish column was preemptively installed around 675 BVs. Cs breakthrough from the lag column began at 300 BVs, reaching 1.10×10 1 µCi/mL, or 14.13 % Cs breakthrough, after processing all 1500 BVs of feed. The polish column processed nominally 830 BVs and reached 2.10×10 -1 µCi/mL, or 0.27 % Cs breakthrough at the conclusion of the test. Table S.1 and Figure S.1 summarize the observed column performance and relevant Cs loading characteristics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Rapid evolution of aerosol particles and their optical properties downwind of wildfires in the western US

Abstract. During the first phase of the Biomass Burn Operational Project (BBOP) field campaign, conducted in the Pacific Northwest, the DOE G-1 aircraft was used to follow the time evolution of wildfire smoke from near the point of emission to locations 2–3.5 h downwind. In nine flights we made repeated transects of wildfire plumes at varying downwind distances and could thereby follow the plume's time evolution. On average there was little change in dilution-normalized aerosol mass concentration as a function of downwind distance. This consistency hides a dynamic system in which primary aerosol particles are evaporating and secondary ones condensing. Organic aerosol is oxidized as a result. On all transects more than 90 % of aerosol is organic. In freshly emitted smoke aerosol, NH4+ is approximately equivalent to NO3. After 2 h of daytime aging, NH4+ increased and is approximately equivalent to the sum of Cl, SO42, and NO3. Particle size increased with downwind distance, causing particles to be more efficient scatters. Averaged over nine flights, mass scattering efficiency (MSE) increased in ∼ 2 h by 56 % and doubled in one flight. Mechanisms for redistributing mass from small to large particles are discussed. Coagulation is effective at moving aerosol from the Aitken to accumulation modes but yields only a minor increase in MSE. As absorption remained nearly constant with age, the time evolution of single scatter albedo was controlled by age-dependent scattering. Near-fire aerosol had a single scatter albedo (SSA) of 0.8–0.9. After 1 to 2 h of aging SSAs were typically 0.9 and greater. Assuming global-average surface and atmospheric conditions, the observed age dependence in SSA would change the direct radiative effect of a wildfire plume from near zero near the fire to a cooling effect downwind.

54 ENVIRONMENTAL SCIENCES↗