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NASA NTRS2023

Temperature Effect on Silicate Melt-Sulfide-Metal Trace Element Partitioning in the Presence of Sulfur Under Reduced Conditions

The reduced nature of Mercury, enstatite chondrites, and the aubrite parent bodies (APB) have raised many questions regarding the geochemical behavior of typically lithophile, heat-producing, and rare-earth elements (REE) in magmas at low oxygen fugacity (fO2). Due to decreasing O availability at these low fO2, and an abundance of S(sup 2(-)), sulfur (S) acts as an important anion that changes the partitioning behavior of many elements and modifies the physical properties of silicate melts. Preliminary observations suggest that major and minor elements exhibit different geochemical affinities in highly reduced, S-rich systems compared to terrestrial rocks. The speciation and bonding environment of S, dictated by P/T/fO2 conditions, may strongly influence the degree to which S affects partitioning behavior. Here we investigate the partitioning behavior of major, minor, and trace elements between silicate melt, sulfide melt, and metal as well as the coordination chemistry of S in highly reduced silicate melts. Our work is focused on investigating solely the entropy-dependent temperature effect on partitioning of elements for which we currently have MESSENGER data (K, Na, Th, U, Si, Mg, Fe, Ti, Ca, Al, Cr, Mn, S, Cl) as well as a host of geochemically relevant trace elements such as REEs (P, Co, Ni, Mo, Ce, Nd, Sm, Eu, Gd, Dy, Yb). Previous studies in which temperature, pressure, and fO2 were co-varied found that as fO2 decreases, heat-producing elements U and Th become more chalcophile, while K becomes less chalcophile. Concurrently, nominally lithophile elements Mg and Ca become more chalcophile and were observed as minor elements in exsolved sulfides and bonded with S species in silicate melt. These studies, however, could not disentangle entropic effects from changes in the fO2. New temperature-dependent partitioning data from our work will be used to determine which elements are most likely to retain their lithophile character and hence be incorporated into silicates, and which elements are likely contained within the sulfide (chalcophile) and metal core (siderophile), setting the stage for the thermal and magmatic evolution of reduced planetary bodies.

B A Anzures↗

NASA NTRSDate not supplied

Mineralogical, Elemental, and Tomographic Reconnaissance Investigation for CLPS (METRIC): A Proposed Mission to the Lunar South Pole-Aitken Basin

The global Lunar Magma Ocean (LMO) hypothesis is based on analyses of ferroan anorthosites (FAN), magnesian plutonic rocks (Mg-suite), and KREEPy (Potassium - K; Rare Earth Elements - REE; Phosphorous - P) material present at the Apollo landing sites and the assumed global distribution of these lithologies. However, orbital spacecraft data over the last two decades have highlighted that the location of the Apollo missions within and near the Procellarum KREEP Terrane (PKT) is compositionally anomalous and not representative of the entire lunar surface and suggests that Apollo samples provide a biased view of the Moon. Further, meteorites, which originate from random areas on the lunar surface, including those not visited by Apollo, Luna, or Chang’E-5, provide complementary datasets that reveal a more complex lunar formation and evolution than the simple LMO onion skin model. While many recent investigations support and refine the LMO model, other recent studies have questioned whether this mechanism alone is responsible for the primordial differentiation of the Moon. Thus, relating the distinct and asymmetrically distributed geochemical terranes on the Moon, especially KREEP which is a predicted global LMO product, to lunar formation and differentiation remains a fundamental goal of lunar science. The South Pole-Aitken (SPA) impact carved a two-and-a-half thousand-kilometer basin into the Moon’s ancient crust, excavating material from as deep as the upper mantle. Orbital remote sensing of the basin indicates compositions with elevated thorium (Th) contents and unique mineralogies that provide a window into early lunar structure and LMO processes. We propose to land a powerful characterization laboratory at Birkeland crater on the far side of the Moon–where Th-rich SPA ejecta have been re-exposed near the surface–in order to address outstanding questions about the evolution of the Moon.

K M Cannon↗

NASA NTRSDate not supplied

4.32 Billion Year Old Impact Melts at Apollo 14: Dating the Procellarum Basin?

Introduction: Recent work has improved our understanding of lunar crustal structure and basin evolution on the Moon, but its early impact history and implications for solar system dynamics remain poorly established [1,2]. In particular, there is a derth of absolute ages, especially for the period >4.0 Ga, that could be related to basin-forming events. Here we present U-Pb isotopic data for Zr-rich minerals found in impact-melt fragments from Apollo 14 soil sample 14163 that, when combined with previously published data, dates an impact event at 4324±15 Ma. The compositions and ages of these impact-melt fragments provide unique information about the timing of early impact events and the composition of the lunar crust. Results: Fourteen rocklets ranging in size from 1 to 3 mm were extracted from soil 14163. Most are impactmelt rocks with 10-30% clasts of mostly pyroxene and plagioclase (100 to 500 μm) in a crystalline matrix. Textures of the matrix vary from subophitic, formed by intergrowths of 10-20 μm plagioclase and pyroxene crystals, to poikilitic, with plagioclase and pyroxene reaching 20-50 μm size. Some fragments that contain no visible clasts have similar textures are also interpreted as impact-melt rocks. All fragments contain notably large proportions of euhedral to subhedral ilmenite, zircon, apatite/merrillite and less abundant zirconolite and baddeleyite in the melt matrices. These grains often form intricate intergrowths with each other and rock-forming minerals, indicating their crystallization from the melt (Fig. 1). However, some slightly larger (~50 μm) zircon and phosphate grains can be interpreted as relict clasts based on their granular textures and relationships with the surrounding phases (Fig. 1). This implies that zircon and phosphate minerals were present in the target rocks. Some of these grains were profoundly remelted during the impact, which resulted in an oversaturation of the melt in Zr and P and crystallization of new grains of Zrrich minerals and phosphates during melt solidification. The presence of zircon and phosphates indicates that the melts were significantly enriched in KREEP components and ties their provenance to the Procellarum- KREEP Terrane (PKT) [3]. Combined U-Pb zircon data obtained for all fragments form two main clusters on a concordia diagram (Fig. 2), between about 4.3 and 3.9 Ga. Phosphate data mostly concentrate on the younger end of this age range but some analyses are almost as old as the older zircon grains (Fig. 2). Figure 1: Zircon (Zr) and phosphate (Apt; Mer) grains in impact melt fragments from Apollo 14 soil 14161. A-zircon grains crystallized from impact melt; B-phosphate grain inherited from the target; C- granular zircon grains Our interpretation of these data is that all U-rich minerals experienced variable resetting of the U-Pb system, with phosphate, where closure temperature is significantly lower than that in zircon, affected more profoundly by Pb loss than zircon. Our best estimate of the time of formation of zircon and phosphate is based on statistically valid analysis of grains interpreted texturally as grown from the impact melt (Fig. 2). Ten of these analyses define an age of 4324±15 Ma (MSWD=3.0, probability of fit P=0.002). Our best estimate for the time of resetting is obtained by combining data from phosphates that are statistically indistinguishable from 3.9 Ga within the analytical uncertainties. This group is represented by 18 analyses of 15 phosphate grains from different fragments (Fig. 2) and defines an age of 3922±6 Ma (MSWD=1.2, P=0.23). Conversely, a minimum age of the target lithologies, remelted in the impact that produced the rocklets studied here (Fig. 2), can be determined from the five oldest analyses of zircon clasts at 4338±13 Ma (MSWD=1.5, P=0.2), which is indistinguishable from the age of the impact melt within the uncertainties. The obtained ages, combined with textural evidence, imply that the impact melt was formed at 4324±15 Ma, and that it occurred in a zircon-rich target with a minimum age of 4338±13 Ma. Further reworking occurred during a second impact event at 3922±6 Ma. Discussion: The younger age of 3922±6 Ma can be interpreted as the time of the Imbrium impact. The older age of 4324±15 Ma would then be the time of formation of the impact melt, which was then caught in the Imbrium ejecta either at the Apollo 14 landing site or within the target rocks of the Imbrium impact. The presence of abundant accessory phases such as zircons and phosphates is consistent with a substantial KREEP component in the analyzed particles. The current distribution of KREEP on the lunar surface appears to be strongly influenced by Imbrum ejecta [4] so interpretation of the 4.32 Ga age depends in part on assumed structure of the pre-impact crust and distribution of KREEP within the crust. If KREEP was present only in the deep crust at 4.32 Ga, then a basin-scale impact possibly analogous to Imbrium or larger may be necessary to excavate a KREEPy impact melt at this time. However, if KREEPy materials were present closer to the surface perhaps due to redistribution related to Mg-suite magmatism, then smaller impacts might be able to rework KREEPy compositions at shallower depths. The coherence of the data on the particles analysed here suggests a large volume of melt that has been preserved since 4.32 Ga, consistent with a large impact event. Relict zircons and mineral clasts suggests that the igneous crust in the vicinity of this impact was well developed by at least 4.34 Ga, similar to the model age of KREEP and older than the isochron ages of many Mg-suite cumulates [5]. A problem that confronts all lunar sample studies using the current collection is that the pre-Imbrium geology of the PKT (the source of these 4.32 Ga impact melts) is not well constrained. The South Pole-Aitken basin contains regions that are moderately enriched in Th, but its ejecta is Th-poor [6]; therefore these A14 fragments are probably not SPA ejecta. Alternatively, these fragments may represent formation of a hypothesized Procellarum basin [7] although the lack of a clearly defined basin ejecta signature is a potential problem with that interpretation. In any case, they provide a younger limit on the age of lunar differentiation and formation of KREEP within the lunar crust. Figure 2: U-Pb data for zircon and phosphate grains from impact melt fragments. A-all data; B-data used for age calculations. References: [1] Orgel C., Michael G., Fassett C. I., van der Bogert C. H., Riedel C., Kneissl T., and Hiesinger H. (2018) J. Geophys. Res. Planets 123, 748- 762. [2] Evans A. J., Andrews-Hanna J. C., Head J. W., Soderblom J. M., Solomon S. C., and Zuber M. T. (2018) J. Geophys. Planets. 123, 1596-1617. [3] Jolliff, B.L., Gillis, J.J., Haskin, L.A., Korotev, R.L. and Wieczorek, M.A. (2000) J. Geophys. Res: Planets 105, 4197-4216. [4] Haskin L. A. (1998) J. Geophys. Res. Planets 103, 1679-1689. [5] Borg L.E., Gaffney A.M., and Shearer C.K. (2015) MAPS 50, 715-732. [6] Moriarty, D.P., Watkins, R.N., Valencia, S.N., Kendall, J.D., Evans, A.J., Dygert, N. and Petro, N.E. (2021) J. Geophys. Res. Planets 126. [7] Zhu, M.H., Wünnemann, K., Potter, R.W., Kleine, T. and Morbidelli, A. (2019) J. Geophys. Res: Planets 124, 2117-2140

M D Norman↗

NASA NTRSDate not supplied

A Summary of Test Results from a NASA Lift + Cruise eVTOL Crash Test

On November 9, 2022, the National Aeronautics and Space Administration (NASA) conducted a full-scale crash test of the NASA Lift+Cruise (LPC) reference vehicle at the NASA Langley Research Center Landing and Impact Research Facility (LandIR) under combined vertical and horizontal impact conditions to simulate a severe but survivable crash. The LPC test article is a carbon-composite skin/frame structure design, developed and fabricated for the cabin section only. The test utilized various configurations of seats and Anthropomorphic Test Devices (ATDs, a.k.a. crash test dummies) intended to encompass a variety of occupant conditions. In addition, an in-house developed energy absorbing subfloor was utilized for the evaluation of load attenuation. Overhead mass was simulated using attached lifting hardware and other systems were simulated using ballast mass. The test article impacted the ground with velocities of 38.1 ft/s horizontal and 31.4 ft/s vertical. During the first approximately 38 milliseconds (ms), the cabin section experienced a large amount of acceleration on the belly which was attenuated by the subfloor structures and seats. Over the next approximately 160 ms, the test article experienced failure in the a-, b- and c-pillars, leading to a partial collapse of the overhead structure. Test data was collected on the belly, floors, seats, overhead mass, and tail. In addition, there was high speed full-field digital image correlation analysis data collected on the port side skin surface. Collected ATD data showed that the ATDs seated in the energy absorbing seats experienced loads at limits below the those in current regulations. Even without an energy absorbing seat, the energy absorbing subfloors crushed as intended, and limited the load on the large 95 th percentile ATD to 10% over suggested limits. The collapse of the roof did affect the 95 th percentile ATD, which showed high neck loading values due to head contact, whereas survivable volume was maintained for the other ATDs. While the energy absorbing subfloor and energy absorbing seats both contributed to occupant load attenuation, further optimization is suggested to increase their robustness.

evtol↗

NASA NTRSDate not supplied

A Summary of Test Results from a NASA Lift + Cruise eVTOL Crash Test

evtol↗

NASA NTRSDate not supplied

207Pb-206Pb Geochronology and Microstructures of Phosphates From Apollo 14 and 15 Soils

Phosphates (apatite and merrillite) are common accessory minerals in many Apollo basalt and regolith samples. Phosphates typically have lower closure temperatures than their companion accessory phase zircon for their U-Pb and (U-Th)/He geochronologic systems [e.g., 1, 2]. As such, the ages of phosphates in impact melt-bearing breccias have typically been used to constrain the ages of impact events [3]. Phosphates have also served as anchors for 207Pb-206Pb isochrons allowing for precise ages of basaltic samples to be determined [4]. Apatite is also a reservoir for volatile species (e.g., F, Cl, OH, S) [e.g., 5, 6] which are important for investigating the formation and evolution of the lunar interior [7-11]. Recent work by [11] and [12] has shown that deformation and exposure to high temperatures, especially those in impact environments, can influence both apatite chronology and chemistry. Here we present the first chronology and microstructure results of a large consortium study aimed at unraveling the impact and endogenous volatile record of phosphates extracted from lunar soils. These soils potentially sample a larger range of lithologies than the rocks returned by Apollo astronauts, and should, therefore, represent a more global phosphate record. For more information on low temperature (U-Th)/He thermochronology, please see the companion abstract [13].

C A Crow↗

DOE OSTI2021

Dynamic Probabilistic Safety Assessment Studies for Advanced Reactor Using RAVEN

Probabilistic Safety Assessment (PSA) is used extensively to evaluate the risks associated with complex engineering systems like Nuclear Power Plants (NPPs). Current PSA models are based on the Event-Tree/Fault-Tree (ET/FT) methodology. ET and FT models are static and are based on Boolean logic approaches. In the past, concerns have been raised in the literature regarding the capability of the traditional static modelling approaches to adequately account for the impact of process, hardware, software, firmware and human interactions on the stochastic system behaviour. To overcome the limitations of the traditional approach to PSA, several dynamic PSA methodologies have been proposed. One of the dynamic PSA methodologies used for dynamic evaluations is Dynamic Event Tree (DET) framework which can be used to assess the impact of the parameter variability and scenario dynamics on the PSA model for the initiating event. The DET framework couples the stochastic model (number of component/trains that start on demand, operator action timing, etc.) with a Thermal-Hydraulic (TH) model of the plant. This paper explores the use of DET along with a case study on advanced reactor. The initiating event selected for the study was Class IV power supply failure event. The TH analysis considering uncertainty in various parameters was performed using RELAP5 and Reactor Analysis and Virtual control ENvironment (RAVEN) tool. Based on the uncertainty analysis, it is concluded that the peak clad temperatures (PCT) are within the limits in all the code runs implying a high-degree of safety margin. However, variation in time to reach the PCT was observed among the code runs and the mean time to reach the PCT was found to be around 8590sec (approximately 2.4 hours). Hence, sufficient time margin is available for human intervention and the operator might have a relatively stress-free state during such an accident scenario. Due to the static nature of the traditional PSA models, the safety margin available was lesser, whereas, with the help of dynamic PSA models, one can demonstrate that the actual available safety margin is more in the present case study and is valuable input from the design point of view.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Preliminary Monte Carlo and Thermal Hydraulic Analysis using a Hybrid ETF-Corrected-Diffusion Prediction Block

This paper builds upon previous work to accelerate the Picard iteration (PI) method typically applied for coupled Monte Carlo-Thermal hydraulic (MC-TH) solutions. Previously, the use of the generalized transfer functions (GTFs) to predict variation in macroscopic cross sections following a perturbation in TH properties was demonstrated for a subset of simple 3D problems. In addition, the reduced-order transport prediction block relied on the first order perturbation (FOP) method, which was shown to have computational overheads. Recent work replaced the FOP block with a 1-group nodal diffusion solver to eliminate these overheads. While the use of diffusion is desirable for large-scale problems, the new solver introduces significant homogenization error. This work aims to address this issue by using the Jacobian-Free Newton Krylov (JFNK) method to generate a set of super homogenization (SPH) factors to improve the accuracy of the diffusion solution. The SPH factors will be used in conjunction with an improved cross section prediction method – the expanded transfer function (ETF) method – to produce a highly accurate flux prediction for an axial 1D boiling water reactor (BWR) pincell following a large perturbation in moderator density. The ETF-corrected diffusion (ETF-CD) block is shown to be highly accurate for the 1D test case. Future work will investigate the accuracy of the method for a realistic 3D pressurized water reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Development of Electrochemical Detectors for Elemental Characterization of Actinides - 20563

The characterization of the actinides contained in radioactive waste involves complex and expensive separation processes. Electrochemical methods allow identifying and quantifying quickly and accurately the elementary concentration of actinides such as Th, U, Pu, Am, and Cm in liquid waste. The objective of this research proposal is to build a low-cost portable miniaturized electrochemical detector, which can be an alternative for an initial characterization of actinides in liquid waste. Therefore, this work proposes the use of an electrochemical graphite detector modified with phthalocyanine, to detect and quantify actinides in aqueous media. The electrochemical response of the modified graphite electrodes was performed by cyclic voltammetry, and so the detection and quantification limits for U and Th were determined. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Charge Concentration Limits the Hydrogen Evolution Rate in Organic Nanoparticle Photocatalysts

Colloidal organic nanoparticles have proven to be a promising class of photocatalyst for performing the Hydrogen Evolution Reaction (HER) due to their dispersibility in aqueous environments, their strong absorption within the visible region, and the tunabilty of their component materials' redox potentials. Currently, there is little understanding of how charge generation and accumulation in organic semiconductors change when these materials are formed into nanoparticles that share a high interfacial area with water, nor is it known what mechanism limits the hydrogen evolution efficiency in recent reports on organic nanoparticle photocatalysts. Herein, we use Time-Resolved Microwave Conductivity to study aqueous-soluble organic nanoparticles and bulk thin films composed of various blend ratios of the non-fullerene acceptor EH-IDTBR and conjugated polymer PTB7-Th and examine the relationship between composition, interfacial surface area, charge carrier dynamics, and photocatalytic activity. We quantitatively measure the rate of Hydrogen Evolution Reaction by nanoparticles composed of various donor:acceptor blend ratio compositions and find that the most active blend ratio displays a Hydrogen Quantum Yield of 0.83% per photon. Moreover, we find that nanoparticle photocatalytic activity corresponds directly to charge generation, and that nanoparticles have 3x more long-lived accumulated charges relative to bulk samples of the same material composition. Here these results suggest that, under our current reaction conditions, with approximately 3x solar flux, catalytic activity by these nanoparticles is limited by the concentration of electrons and holes in operando and not a finite number of active surface cites or the catalytic rate at the interface. This provides a clear design goal for the next generation of efficient photocatalytic nanoparticles.

08 HYDROGEN↗

DOE OSTI2026

Ultra-pure nickel for structural components of low-radioactivity instruments

The next generation of nuclear and particle physics rare-event search experiments demand structural materials combining ultra-low levels of radioactive contamination with exceptional mechanical strength. Here, this study evaluates chemical vapor deposition (CVD) nickel as a low radioactive background candidate structural material for such applications. Manufacturer-supplied CVD Ni grown on aluminum substrates was assayed via inductively coupled plasma mass spectrometry (ICP-MS) employing isotope-dilution. These material assays produced measured bulk concentration of 232 Th, 238 U, and nat K at the levels of ~70 ppq, ≲100 ppq, and ~900 ppt, respectively, which is the lowest reported in nickel. Surface-etch profiling uncovered higher concentrations of these contaminants extending ~10 μ m beneath the surface, likely associated with the aluminum growth substrate. Additionally, the CVD Ni underwent tensile testing alongside standard Ni samples. CVD Ni exhibited a planar tensile strength of ~600 MPa, significantly surpassing standard nickel. However, heat treatment was found to reduce the tensile strength to levels comparable to standard Ni, with implications for high-temperature weld joining methods. The results reported are compared to the one other well documented usage of CVD Ni in a low radioactive background physics research experiment and a discussion is provided on how the currently reported results may arise from changes in CVD fabrication or testing process. These results establish CVD Ni as a promising low-radioactivity structural material, while outlining the need for further development in surface cleaning and weld-joining techniques to fully realize its potential in large-scale, low radioactive background rare-event search experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

The CUPID-Mo experiment for neutrinoless double-beta decay: performance and prospects

CUPID-Mo is a bolometric experiment to search for neutrinoless double-beta decay ($0\nu\beta\beta$) of $^{100}$Mo. In this article, we detail the CUPID-Mo detector concept, assembly, installation in the underground laboratory in Modane in 2018, and provide results from the first datasets. The demonstrator consists of an array of 20 scintillating bolometers comprised of $^{100}$Mo-enriched 0.2 kg Li$_2$MoO$_4$ crystals. The detectors are complemented by 20 thin cryogenic Ge bolometers acting as light detectors to distinguish $\alpha$ from $\gamma$/$\beta$ events by the detection of both heat and scintillation light signals. We observe good detector uniformity, facilitating the operation of a large detector array as well as excellent energy resolution of 5.3 keV (6.5 keV) FWHM at 2615 keV, in calibration (physics) data. Based on the observed energy resolutions and light yields a separation of $\alpha$ particles at much better than 99.9\% with equally high acceptance for $\gamma$/$\beta$ events is expected for events in the region of interest for $^{100}$Mo $0\nu\beta\beta$. We present limits on the crystals' radiopurity ($\leq$3 $\mu$Bq/kg of $^{226}$Ra and $\leq$2 $\mu$Bq/kg of $^{232}$Th). Based on these initial results we also discuss a sensitivity study for the science reach of the CUPID-Mo experiment, in particular, the ability to set the most stringent half-life limit on the $^{100}$Mo $0\nu\beta\beta$ decay after half a year of livetime. In conclusion, the achieved results show that CUPID-Mo is a successful demonstrator of the technology - developed in the framework of the LUMINEU project - selected for the CUPID experiment, a proposed follow-up of CUORE, the currently running first tonne-scale cryogenic $0\nu\beta\beta$ experiment.

100Mo↗

DOE OSTI2020

Materials Data on ThC2 by Materials Project

ThC2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent C2- atoms to form ThC6 octahedra that share corners with twelve equivalent ThC6 octahedra and corners with six equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 74°. All Th–C bond lengths are 2.57 Å. C2- is bonded to three equivalent Th4+ and one C2- atom to form CTh3C tetrahedra that share corners with three equivalent ThC6 octahedra and corners with fifteen equivalent CTh3C tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C–C bond length is 1.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThTaN3 by Materials Project

ThTaN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent N3- atoms to form ThN12 cuboctahedra that share corners with twelve equivalent ThN12 cuboctahedra, faces with six equivalent ThN12 cuboctahedra, and faces with eight equivalent TaN6 octahedra. All Th–N bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra and faces with eight equivalent ThN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThS2 by Materials Project

ThS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.81–3.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. In the second S2- site, S2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing STh4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThC by Materials Project

ThC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–C bond lengths are 2.68 Å. C4- is bonded to six equivalent Th4+ atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThMnSe3 by Materials Project

ThMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.19 Å. Mn2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.57 Å) and four longer (2.78 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Mn2+ atoms to form distorted corner-sharing SeTh2Mn2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KThCuS3 by Materials Project

KThCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.78 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share corners with two equivalent ThS6 octahedra, edges with two equivalent ThS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.79 Å) and two longer (2.80 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ThS6 octahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Th4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗