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At least 163 records · Page 9

The crystal structure of Fe2S at 90 GPa based on single-crystal X-ray diffraction techniques

The Fe-S system was explored in a laser-heated diamond-anvil cell at 89(2) GPa and 2380(120) K to better understand the phase stability of Fe 2 S. Upon temperature quenching, crystallites of Fe 2 S were identified, and their structure was investigated using single-crystal X-ray diffraction techniques. At these conditions, Fe 2 S adopts the C23 structure (anti-PbCl 2 , Co 2 P) with space group Pnma (Z = 4). This structure consists of columns of corner-sharing, FeS 4 tetrahedra, and columns of edge-sharing FeS 5 square pyramids linked along edges in the b direction. Sulfur is in ninefold coordination with Fe. This work marks the first high-pressure structural solution and refinement of Fe 2 S synthesized in a multigrain Fe+FeS sample at 90 GPa and 2400 K and establishes the stability of C23 Fe 2 S at these conditions. A previous powder diffraction study reports an orthorhombic Fe 2 S phase with a C37, Co 2 Si-like unit cell above 190 GPa. A C23–C37 structural transition is inferred to explain the previously observed unit-cell parameters at higher pressures and temperatures. These results highlight the utility of applying single-crystal X-ray diffraction techniques to high P-T multigrain samples to explore the structural properties of iron-rich phases in Earth and planetary cores.

36 MATERIALS SCIENCE↗

Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces

The interaction of xylan, an abundant plant polysaccharide, with cellulose microfibrils is essential for secondary cell wall strength. A deeper understanding of these interactions is crucial both to improve our understanding of plant cell wall architecture and to design alternate strategies to overcome cellulose recalcitrance for the production of biofuels and sustainable biomaterials. Naturally occurring acetate or glucuronic acid substitutions on xylan have been shown to influence xylan-cellulose interactions. In this work, we use unrestrained molecular dynamics simulations to determine the interactions with the (110) hydrophilic face of cellulose fibers of four different xylans. In the absence of cellulose, all xylans, independent of the substitution pattern, adopt a highly flexible threefold helical screw conformation. However, when xylan is spatially close to a cellulose surface 1,2 linked acetyl xylans (2AcX) adopt rigid twofold helical screw conformations. The 2AcX conformations are primarily stabilized by interactions between the acetylated oxygen and the glycosidic linkage with C-O6 of cellulose. In contrast, the glycosidic oxygens and acetyl decorations for 1,3 linked acetyl groups (3AcX) are oriented away from the cellulose surface and the 3AcX xylans maintain threefold helical screw conformations on the cellulose surface. Our results show that evenly spaced chemical functionalization (with acetyl groups) and the position of substitution (1,2) on xylan backbone play key roles in tuning the xylan-cellulose interactions to stabilize the twofold helical screw conformations of xylan on the cellulose surface. A comparison with previous experimental findings further suggests that 1,2 substitutions induce twofold helical screw conformations of xylan on the cellulose surface irrespective of the chemical nature of the substituent, while 1,3 substitutions primarily bind lignin in threefold helical screw conformations rather than cellulose in plant cell walls.

1,2 Ac↗

Hydrothermal Synthesis and Structural Investigation of a Crystalline Uranyl Borosilicate

The relevance of multidimensional and porous crystalline materials to nuclear waste remediation and storage applications has motivated exploratory research focused on materials discovery of compounds, such as actinide mixed-oxoanion phases, which exhibit rich structural chemistry. The novel phase K1.8Na1.2[(UO2)BSi4O12] has been synthesized using hydrothermal methods, representing the first example of a uranyl borosilicate. The three-dimensional structure crystallizes in the orthorhombic space group Cmce with lattice parameters a = 15.5471(19) Å, b = 14.3403(17) Å, c = 11.7315(15) Å, and V = 2615.5(6) Å3, and is composed of UO6 octahedra linked by [BSi4O12]5− chains to form a [(UO2)BSi4O12]3− framework. The synthesis method, structure, results of Raman, IR, and X-ray absorption spectroscopy, and thermal stability are discussed.

Pace, Kristen A. (ORCID:0000000185748939)↗

Widely Tunable Berry Curvature in the Magnetic Semimetal Cr 1+ δ Te 2

Abstract Magnetic semimetals have increasingly emerged as lucrative platforms hosting spin‐based topological phenomena in real and momentum spaces. Cr 1+ δ Te 2 is a self‐intercalated magnetic transition metal dichalcogenide (TMD), which exhibits topological magnetism and tunable electron filling. While recent studies have explored real‐space Berry curvature effects, similar considerations of momentum‐space Berry curvature are lacking. Here, the electronic structure and transport properties of epitaxial Cr 1+ δ Te 2 thin films are systematically investigated over a range of doping, δ (0.33 – 0.71). Spectroscopic experiments reveal the presence of a characteristic semi‐metallic band region, which shows a rigid like energy shift with δ. Transport experiments show that the intrinsic component of the anomalous Hall effect (AHE) is sizable and undergoes a sign flip across δ. Finally, density functional theory calculations establish a link between the doping evolution of the band structure and AHE: the AHE sign flip is shown to emerge from the sign change of the Berry curvature, as the semi‐metallic band region crosses the Fermi energy. These findings underscore the increasing relevance of momentum‐space Berry curvature in magnetic TMDs and provide a unique platform for intertwining topological physics in real and momentum spaces.

36 MATERIALS SCIENCE↗

Realizing the Residential Electrification Opportunity: One Heat Pump at a Time

Space and water heating in residential buildings is a major contributor of greenhouse gas (GHG) emissions in the United States. Advanced electric heat pumps (HP) and heat pump water heaters (HPWH) are poised to provide a low carbon alternative to traditional fossil-based space and water heating. Widespread deployment of heat pumps could help address the significant portion of building emissions and primary energy used in American households, however much work needs to be done to close the knowledge gap between like-for-like fossil equipment replacement and switching to HPs for the average contractor. The Pacific Northwest National Laboratory (PNNL) has been working on closing this knowledge gap through the development of decision tools and resources targeted towards contractors and installers. Developed in coordination with stakeholders and experienced contractors from a variety of geographic regions, these tools help streamline the process of sizing and selecting residential HPs and HPWHs for key use cases. Along with the complementary Retrofit Decision Tool developed by PNNL, the decision tools will help contractors understand the importance of whole building considerations when choosing HPs including envelope upgrades, duct assessments, and electrical assessments to ensure optimal selection and performance of the HP or HPWH. They also provide direct links to resources and best practices developed by PNNL as well as external entities to further help contractor education and training. This paper describes the development of these tools, and their role in moving the existing space and water heating market towards HPs to help realize the country’s decarbonization goals.

heat pump, heat pump water heater, Residential bui↗

Degradation science: Integrating modeling and experiments to predict localized corrosion processes (Annual Progress Report)

Additively manufactured (AM) eutectic high-entropy alloys (EHEAs), such as nano-lamellar AlCoCrFeNi 2.1 , have excellent strength, ductility, and wear resistance even at elevated temperatures, but their corrosion behavior in aggressive acids at different length scales remain poorly understood. This work investigates the corrosion behavior of laser powder bed–fused (L-PBF) AlCoCrFeNi 2.1 as a function of annealing temperatures, probing degradation mechanisms from nanoscopic to macroscopic length scales. The alloy is dual phase consisting of a ductile FCC L1 2 phase and a high-strength BCC B2 phase. Rapid solidification during L-PBF produces a far-from-equilibrium nano-lamellar structure with nearly homogeneous elemental distribution, which tends to evolve upon annealing toward Cr/Co/Fe-enriched FCC and Al/Ni-enriched B2. Three conditions were studied: as-printed, 600 °C/5 h, and 1000 °C/1 h, over which B2 lamellae coarsen, lamellar spacing increases, and elemental segregation becomes more prominent. Microstructure and chemistry were characterized by scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS), while in-situ electrochemical atomic force microscopy (EC-AFM) was used to link early (<5 h) local dissolution to microstructure after exposure in sulfuric acid. EC-AFM highlights preferential dissolution of the BCC/B2 phase where the surrounding matrix is Cr-depleted and directly quantifies the dissolution rates within individual phases, tracks the transition from early nano-scale attack to partial repassivation, to correlate height differences with current and impedance responses. To monitor longer-term behavior (up to 96 h), ex-situ AFM, SEM, and confocal imaging were combined with conventional bulk electrochemical tests, bridging nanoscale observations to micro/meso-scale damage morphologies. At the meso-scale, the deepest dissolution channels align with the build-direction lamellae and melt-pool boundaries, indicating that printing directionality guides the propagation of these localized corrosion sites. Annealing modifies corrosion by restructuring BCC/FCC phase fractions, lamellar spacing, and Cr/Al segregation, thereby changing the cathode/anode ratio and passive film stability. The results clarify how as-printed and annealed nano-lamellar architectures differ in their susceptibility to selective dissolution; how elemental segregation competes with residual stresses along the build direction. With these insights, future work will use CALPHAD-guided alloy modification to stabilize higher Cr contents in the B2 phase while retaining a dominant FCC+B2/BCC microstructure, with the goal of designing mechanically robust, corrosion-resistant EHEAs for safety-critical applications to leverage the LLNL’s broader national and global security mission.

36 MATERIALS SCIENCE↗

Cardiac troponin T N-domain variant destabilizes the actin interface resulting in disturbed myofilament function

Missense variant Ile79Asn in human cardiac troponin T (cTnT-I79N) has been associated with hypertrophic cardiomyopathy and sudden cardiac arrest in juveniles. cTnT-I79N is located in the cTnT N-terminal (TnT1) loop region and is known for its pathological and prognostic relevance. A recent structural study revealed that I79 is part of a hydrophobic interface between the TnT1 loop and actin, which stabilizes the relaxed (OFF) state of the cardiac thin filament. Given the importance of understanding the role of TnT1 loop region in Ca 2+ regulation of the cardiac thin filament along with the underlying mechanisms of cTnT-I79N-linked pathogenesis, we investigated the effects of cTnT-I79N on cardiac myofilament function. Transgenic I79N (Tg-I79N) muscle bundles displayed increased myofilament Ca 2+ sensitivity, smaller myofilament lattice spacing, and slower crossbridge kinetics. These findings can be attributed to destabilization of the cardiac thin filament’s relaxed state resulting in an increased number of crossbridges during Ca 2+ activation. Additionally, in the low Ca 2+ -relaxed state (pCa8), we showed that more myosin heads are in the disordered-relaxed state (DRX) that are more likely to interact with actin in cTnT-I79N muscle bundles. Dysregulation of the myosin super-relaxed state (SRX) and the SRX/DRX equilibrium in cTnT-I79N muscle bundles likely result in increased mobility of myosin heads at pCa8, enhanced actomyosin interactions as evidenced by increased active force at low Ca 2+ , and increased sinusoidal stiffness. These findings point to a mechanism whereby cTnT-I79N weakens the interaction of the TnT1 loop with the actin filament, which in turn destabilizes the relaxed state of the cardiac thin filament.

59 BASIC BIOLOGICAL SCIENCES↗

Diagnosing the DARHT Electron Beam-Target Interaction and Hydrodynamic Expansion [Dissertation]

Quantitative electron beam-target interaction studies on the Dual-Axis Radiographic Hydrodynamic Test (DARHT) electron linear induction accelerators have only been performed recently. This includes characterization of the temperature, density, pressure, extent, and expansion velocity of the plasma plume. The results presented in this dissertation present a detailed and unified overview of the accelerator systems, target heating physics, beam transport, and diagnostic tools. Additional information includes calibration sources, radiation hydrodynamics, spectroscopic-quality radiation transport modeling, experimental measurements, and analyses of electron beam driven aluminum experiments. The first set of spatially and temporally resolved spectroscopic measurements of electron beam driven aluminum are presented. Contamination quantification analyses are used to understand the origin of the strong Na-I 3p-3s lines that are observed in absorption within the aluminum plasma continuum. These results inform the creation of the first spectroscopic-quality radiation transport model that links several atomic physics codes to interpret the conditions from which the Na-I lines originate. A good agreement is found between the surface analysis results and the model which confirms the concentration of the sodium present within the aluminum alloy foil material. It also demonstrates, for the first time on electron beam-driven target experiments, the ability to interpret plasma conditions from measured absorption lines. In a second experimental campaign which focuses on pure aluminum, the Al-I 3p-4s and 3p3d doublets are both measured in emission. A detailed analysis of the Al-I 3p-4s doublet reveals that the lines undergo moderate self-absorption. A simple model of the self-absorption effect is successfully used to match measured spectra at various temperature/density/plasma scale length combinations. These measurements led to the realization of the minimum density that can be resolved by the spectrometers for the Al-I 3p-4s lines due to the large slit width required to observe a signal on aluminum. These measurements also demonstrate the sensitivity of visible and long wave UV spectroscopy to minor changes in both temperature and density. The simple self-absorption model will be useful for analysis of other beam-target interaction experiments with spectra exhibiting either self-absorption or full self-reversal. Substantial headway has been made on the modeling front by linking together several codes needed to model both the energy deposition, hydrodynamic motion, and atomic kinetics to produce synthetic spectral calculations that are compared with experimental measurements. There exists ample space for improvement, especially with benchmarking the hydrodynamics codes and equation-of-state tables with experimental measurements. The X-ray diagnostics required to make these new measurements along with the simulation capabilities required to interpret the results are under development and will be the subject of future studies.

43 PARTICLE ACCELERATORS↗

Integrated Reliability and Economic Modeling for Transmission Across Large Regions: A Space Odyssey

Power flow modeling and stability analysis are needed to more-comprehensively assess system reliability but the development of the system portfolios and conditions require use of economic models (e.g., production cost). What are the state of art methods for efficiently linking economic and reliability models to enable examination of multiple snapshots and perform detailed nodal analyses?

24 POWER TRANSMISSION AND DISTRIBUTION↗

Technology Integration to Gain Commercial Efficiency for the Urban Goods Delivery System, Meet Future Demand for City Passenger and Delivery Load/Unload Spaces, and Reduce Energy Consumption

This three-year project supported by the U.S. Department of Energy Vehicle Technologies Office has the potential to radically improve the urban freight system in ways that help both the public and private sectors. Working from 2018-2021, project researchers at the University of Washington’s Urban Freight Lab and collaborators at the Pacific Northwest National Laboratory have produced key data, tested technologies in complex urban settings, developed a prototype parking availability app, and helped close major knowledge gaps. All the fruits of this project can be harnessed to help cities better understand, support and actively manage truck load/unload operations and their urban freight transport infrastructure. Project learnings and tools can be used to help make goods delivery firms more efficient by reducing miles traveled and the time it takes to complete deliveries, benefitting businesses and residents who rely on the urban freight system for supplies of goods. And, ultimately, these project learnings and tools can be used to make cities more livable by minimizing wasted travel, which, in turn, contributes to reductions in fuel consumption and emissions. Cities today are challenged to effectively and efficiently manage their infrastructure to absorb the impacts of ever-increasing e-commerce-fueled delivery demand. All delivery trucks need to park somewhere to unload and load. Yet today’s delivery drivers have no visibility on available parking until they arrive at a site, which may be full. That means they can wind up cruising for parking, which wastes time and fuel and contributes to congestion. Once drivers do find parking, the faster they can unload at the spot, the faster they free up space for other drivers, helping others avoid circling for parking. This makes the parking space—and thus the greater load/unload network—more productive. To this end, the research team successfully met the project’s three goals, developing and piloting strategies and technologies to: 1. Reduce parking-seeking behavior in the study area by 20%; 2. Reduce parcel truck dwell time (the time a truck spends in a spot to load/unload) in the study area by 30%; 3. Increase curb space, alley space and private loading bay occupancy rates in the study area. The research team met these goals by creating and piloting on Seattle streets OpenPark, a first-of-its-kind real-time and forecasting curb parking app customized for commercial delivery drivers—giving drivers the “missing link” in their commonly used routing tools that tell them how best to get to delivery locations, but not what parking is available to use when they get there. Installing in-ground sensors on commercial vehicle load zones (CVLZs) and passenger load zones (PLZs) in the 10-block study area in Seattle’s downtown neighbourhood of Belltown let researchers glean real-time curb parking data. The research team also met project goals by piloting three parcel lockers in public and private spaces open to any delivery carrier, creating a consolidated delivery hub that lets drivers complete deliveries faster and spend less time parked. Researchers collected and analysed data to produce the first empirical, robust, statistically significant results as to the impact of the lockers, and app, on on-the-ground operations. In addition to collecting and analyzing sensor and other real-time and historical data, researchers rode along with delivery drivers to confirm real-world routing and parking behavior. Researchers also surveyed building managers on their private loading bay operations to understand how to boost usage.

97 MATHEMATICS AND COMPUTING↗

Ancient Rapid Radiation Explains Most Conflicts Among Gene Trees and Well-Supported Phylogenomic Trees of Nostocalean Cyanobacteria

Prokaryotic genomes are often considered to be mosaics of genes that do not necessarily share the same evolutionary history due to widespread horizontal gene transfers (HGTs). Consequently, representing evolutionary relationships of prokaryotes as bifurcating trees has long been controversial. However, studies reporting conflicts among gene trees derived from phylogenomic data sets have shown that these conflicts can be the result of artifacts or evolutionary processes other than HGT, such as incomplete lineage sorting, low phylogenetic signal, and systematic errors due to substitution model misspecification. Here, we present the results of an extensive exploration of phylogenetic conflicts in the cyanobacterial order Nostocales, for which previous studies have inferred strongly supported conflicting relationships when using different concatenated phylogenomic data sets. We found that most of these conflicts are concentrated in deep clusters of short internodes of the Nostocales phylogeny, where the great majority of individual genes have low resolving power. We then inferred phylogenetic networks to detect HGT events while also accounting for incomplete lineage sorting. Our results indicate that most conflicts among gene trees are likely due to incomplete lineage sorting linked to an ancient rapid radiation, rather than to HGTs. Moreover, the short internodes of this radiation fit the expectations of the anomaly zone, i.e., a region of the tree parameter space where a species tree is discordant with its most likely gene tree. In this work, we demonstrated that concatenation of different sets of loci can recover up to 17 distinct and well-supported relationships within the putative anomaly zone of Nostocales, corresponding to the observed conflicts among well-supported trees based on concatenated data sets from previous studies. Our findings highlight the important role of rapid radiations as a potential cause of strongly conflicting phylogenetic relationships when using phylogenomic data sets of bacteria. We propose that polytomies may be the most appropriate phylogenetic representation of these rapid radiations that are part of anomaly zones, especially when all possible genomic markers have been considered to infer these phylogenies.

59 BASIC BIOLOGICAL SCIENCES↗

Probing magnetic configuration-mediated topological phases via high harmonic generation in MnBi 2 Te 4

Compared to a space group, a magnetic space group is much more complex, as both magnetic structure and magnetic moment direction can change the original symmetries of materials. The interplay between space symmetry and magnetism can generate versatile novel quantum states. However, detecting these topological phases experimentally, achieved through manipulating the magnetic configuration, has been restricted. It is mainly because the intrinsic link between the theory and the available experimental technique remains elusive. Here, we show that high harmonic generation (HHG) can identify these topological quantum states. In this work, we use rhombohedral MnBi 2 Te 4 film as an example, and analyze the symmetry-dependent harmonic order and signal by combining first-principles calculations and time-dependent Liouville equation numerical computations. Our results provide a fundamental basis for using HHG to study the topological quantum phases mediated by various magnetic configurations that can be easily realized by applying an external magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine-learning prediction for quasiparton distribution function matrix elements

There have been rapid developments in the direct calculation in lattice QCD (LQCD) of the Bjorken-x dependence of hadron structure through large-momentum effective theory (LaMET). LaMET overcomes the previous limitation of LQCD to moments (that is, integrals over Bjorken x) of hadron structure, allowing LQCD to directly provide the kinematic regions where the experimental values are least known. LaMET requires large-momentum hadron states to minimize its systematics and allow us to reach small- x reliably. This means that very fine lattice spacing to minimize lattice artifacts at order $(P_za)^n$ will become crucial for next-generation LaMET-like structure calculations. Furthermore, such calculations require operators with long Wilson-link displacements, especially in finer lattice units, increasing the communication costs relative to that of the propagator inversion. In this work, we explore whether machine-learning algorithms can make predictions of correlators to reduce the computational cost of these LQCD calculations. We consider two algorithms, gradient-boosting decision tree and linear models, applied to LaMET data, the matrix elements needed to determine the kaon and $η_s$ unpolarized parton distribution functions (PDFs), meson distribution amplitude (DA), and the nucleon gluon PDF. We find that both algorithms can reliably predict the target observables with different prediction accuracy and systematic errors. The predictions from smaller displacement z to larger ones work better than those for momentum p due to the higher correlation among the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-resolution leaf area index maps generated from unoccupied aerial system, Teller Mile 27, Seward Peninsula, Alaska

Leaf area index (LAI), a measure of the amount of one-side leaf area per ground unit, is an important indicator of plant carbon, energy, and water cycle. In the heterogeneous Arctic landscapes, it has been challenging to accurately measure LAI across species and space needed for Earth system model validation. Here, we use multispectral unoccupied aerial systems (UASs) to scale up and map leaf area index (LAI) , in a low-Arctic tundra landscape on the Seward Peninsula, Alaska. We linked previous published LAI measurements with high-resolution, UAS-collected multispectral data collected over the region of Next Generation Ecosystem Experiments in the Arctic (NGEE Arctic)’s Teller Mile Maker 27 site in 2022 to develop random forest (RF) machine learning models to predict and map LAI. 100 RF models were developed to account for uncertainties in ground LAI plot measurements and process scaling. This dataset includes a raster (*.tif) map of the mean LAI value of the 100 RF models, a raster (*.tif) map of the standard deviation of the RF-modeled LAI data, and a user guide (*.pdf).

54 ENVIRONMENTAL SCIENCES↗

DeepClimGAN: A High-Resolution Climate Data Generator

Earth system models (ESMs), which simulate the physics and chemistry of the global atmosphere, land, and ocean, are often used to generate future projections of climate change scenarios. These models are far too computationally inten- sive to run repeatedly, but limited sets of runs are insufficient for some important applications, like adequately sampling distribution tails to characterize extreme events. As a com- promise, emulators are substantially less expensive but may not have all of the complexity of an ESM. Here we demon- strate the use of a conditional generative adversarial network (GAN) to act as an ESM emulator. In doing so, we gain the ability to produce daily weather data that is consistent with what ESM might output over any chosen scenario. In particular, the GAN is aimed at representing a joint proba- bility distribution over space, time, and climate variables, enabling the study of correlated extreme events, such as floods, droughts, or heatwaves.

Extreme events, Machine Learning, deep learning↗

Tunable Ion Transport with Freestanding Vermiculite Membranes

Membranes integrating two-dimensional (2D) materials have emerged as a category with unusual ion transport and potentially useful separation applications in both aqueous and nonaqueous systems. The interlayer galleries in these membranes drive separation and selectivity, with specific transport properties determined by the chemical and structural modifications within the inherently different interlayers. Here, in this work, we report an approach to tuning interlayer spacing with a single source material–exfoliated and restacked vermiculite with alkanediamine cross-linkers–to both control the gallery height and enhance the membrane stability. The as-prepared cross-linked 2D vermiculite membranes exhibit ion diffusivities tuned by the length of the selected diamine molecule. The 2D nanochannels in these stabilized vermiculite membranes enable a systematic study of confined ionic transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Seaborgite, LiNa6K2(UO2)(SO4)5(SO3OH)(H2O), the First Uranyl Mineral Containing Lithium

Abstract Seaborgite (IMA2019-087), LiNa6K2(UO2)(SO4)5(SO3OH)(H2O), is a new mineral species from the Blue Lizard mine, Red Canyon, San Juan County, Utah, U.S.A. It is a secondary phase found on gypsum in association with copiapite, ferrinatrite, ivsite, metavoltine, and römerite. Seaborgite occurs in sprays of light-yellow, long flattened prisms or blades, up to about 0.2 mm in length. Crystals are elongated on [100], flattened on {010}, and exhibit the forms {100}, {010}, {001}, and {101}. The mineral is transparent with vitreous luster and very pale-yellow streak. It exhibits bright lime-green fluorescence under a 405 nm laser. The Mohs hardness is ~2½. The mineral has brittle tenacity, curved or conchoidal fracture, and one good cleavage on {100}. The measured density is 2.97(2) g/cm3. The mineral is immediately soluble in H2O at room temperature. The mineral is optically biaxial (–), α = 1.505(2), β = 1.522(2), γ = 1.536(2) (white light); 2Vmeas = 85(1)°; moderate r < ν dispersion; orientation X ^ a ≈ 10°; pleochroic X colorless, Y and Z light green-yellow; X < Y ≈ Z. EPMA and LA-ICP-MS analyses of seaborgite undermeasured its Li, K, and Na. The empirical formula using Li, Na, and K based on the structure refinement is Li1.00Na5.81K2.19(UO2)(SO4)5(SO3OH)(H2O). Seaborgite is triclinic, P1, a = 5.4511(4), b = 14.4870(12), c = 15.8735(15) Å, α = 76.295(5), β = 81.439(6), γ = 85.511(6)°, V = 1203.07(18) Å3, and Z = 2. The structure (R1 = 0.0377 for 1935 I = 2σI) contains [(UO2)2(SO4)8]4– uranyl-sulfate clusters that are linked into a band by bridging LiO4 tetrahedra. The bands are linked through peripheral SO4 tetrahedra forming a thick heteropolyhedral layer. Channels within the layers contain a K site, while an additional K site, six Na sites, and an SO3OH group occupy the space between the heteropolyhedral layers.

Geochemistry & Geophysics↗