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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Prototyping a self-learning digital twin platform for personalized treatment in melanoma patients (Final Report)

We completed all the Milestones and disseminated results at the 2021 Computational Approaches for Cancer Workshop (CAFCW21) at the SuperComputing21 conference. As part of Milestone 1, we developed and implemented a prototype digital twin of metastatic melanoma patients, performed quality checks on the code and released it as open source. The work has directly driven major grant proposals by the team on computational digital twins and supporting software infrastructure, including a successful fellowship application by the PI. Work was lead by Paul Macklin (Contact PI, Indiana University), in collaboration with Ilya Shmulevich (PI, Institute for Systems Biology), Tina Hernandez-Boussard (PI, Stanford Univ.), Jeffrey Bryan (Co-I, University of Missouri), Snigdhansu Chatterjee (Co-I, University of Minnesota), and Mohammad Fallahi-Sichani (Co-I, U. of Virginia). Postdoctoral student Heber L. Rocha (Macklin lab, IU) performed intensive computational work, in collaboration with Senior Research Scientist Boris Aguilar (Shmulevich lab, ISB).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Density fluctuation statistics and turbulence spreading at the edge of L–mode plasmas

Long-wavelength density fluctuations ($k{\rho _i}$ <1) are studied using beam emission spectroscopy (BES) at the edge of DIII-D L-mode plasmas (ρ = 0.88–1.1) in scenarios with electron cyclotron heating (ECH) power ramp (P ECH up to 1.5 MW), neutral beam injection (NBI) power ramp (P NBI up to 2.5 MW), and injected torque scan (-1 < T inj <0.6 Nm). We find that broadband turbulent density fluctuations (ƒ ~ 20–120 kHz) have a non-Gaussian distribution. The skewness of $\delta n/n$ changes sign from negative at ρ < 0.95–0.97 to positive at ρ > 0.97, indicating the prevalence of density 'voids' at inner radii and density 'blobs' at outer radii and outside of the separatrix. The turbulence intensity flux $\left\langle {{{\tilde v}_{\text{r}}}{{\tilde n}^2}} \right\rangle$ is calculated to characterize turbulence spreading at the plasma edge. During ECH/NBI power ramps and at counter-I p injected torque, $\left\langle {{{\tilde v}_{\text{r}}}{{\tilde n}^2}} \right\rangle$ is directed inward inside the separatrix, which is evidence of inward spreading of turbulence intensity from the edge gradient region caused by the inner propagation of density 'voids'. Significantly weaker $\left\langle {{{\tilde v}_{\text{r}}}{{\tilde n}^2}} \right\rangle$ is observed with co-I p torque. A correlation between co-I p torque, turbulence intensity $\delta n/n$ at ρ = 0.97, and increased srape-off layer (SOL) heat flux decay length ${\lambda _q}$ is found in the torque scan scenario, showing that edge turbulence plays a material role in determining the SOL conditions and heat flux width.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Fast ion studies in the extended high-performance high β P plasma on EAST

Comprehending and optimizing fast ion behaviors is critical for the enhancement of performance in Experimental Advanced Superconducting Tokamak (EAST). This study explores the potential benefits of several factors that can improve the fast ion confinement. First, experiments show the change in the direction of the NBI2 from counter-I p to co-I p leads to a significant reduction in fast ion losses. TRANSP/NUBEAM simulation and tomography results based on fast-ion D-alpha measurements reveal that after the neutral beam injection (NBI) upgrade, the beam ion prompt loss is reduced by approximately 50%. Second, the upgraded ion cyclotron resonant frequency (ICRF) antenna at the N-port features twice the coupling resistance of the original antennas at EAST. This improved ICRF power coupling has enhanced the synergistic heating effect of NBI + ICRF, where the ICRF wave field accelerates beam ions at the harmonics. Experiments demonstrate that NBI + ICRF synergistic not only enhances plasma neutron yield and β P , but also accelerates beam ions to hundreds of keV. Further, the electron density and the neutral beam voltage have been optimized to reduce the fast ion slowing-down time and beam ion losses. Experimental and simulation results indicate that increasing the electron density reduces beam ion losses and enhances the bootstrap current fraction. While higher beam voltage results in a slight decrease in beam power absorption, it can increase the fraction of bootstrap current. With the understanding of these optimization of fast ion confinement, experiments have demonstrated fully non-inductive operation at high density (n e /n G ∼ 0.67, β P ∼ 3.1, β N ∼ 2.1, H 98,y2 ∼ 1.2) even without the support of co-I p beam NBI2. This investigation presents a potential regime to enhance fast ion confinement and extend performance in the high β P plasma for future experiments.

EAST tokamak↗
DOE OSTI2025

Final Report for Theoretical High Energy Physics at the University of New Hampshire

This award supported the research activities three faculty in the University of New Hampshire Department of Physics and Astronomy: Dr. Chanda Prescod-Weinstein (PI), Dr. Per Berglund (Co-I), and Dr. David Mattingly (Co-I). These research activities broadly spanned areas of high energy physics that included dark matter cosmology, quantum gravity, and string theory.

Prescod-Weinstein, Chanda [University of New Hamps↗
DOE OSTI2023

Sluggish atomic dynamics in a Y-Sc-Co-Al high entropy bulk metallic glass

We present how 20 at% Sc addition affects the atomic packing and dynamics in a Y-Co-Al metallic glass (MG) and find that it greatly suppresses the dynamics of Co atoms by reducing the atomic packing difference in their surroundings. The Co atoms tending to be mobile or static depend on their nearest neighbors, i.e., possessing more Y/Y+Sc atoms but fewer Co atoms or vice versa. The X-ray absorption fine structure results confirm that Sc addition mainly changes the local environment around Co atoms, forming more Co-Co and Co-Sc pairs but significantly fewer Co-Y pairs than in the ternary counterpart, which can seriously slow the atomic dynamics and stabilize the competing phases. Our findings shed new light on the understanding of strong glass forming ability of the Sc-added Y-based high entropy MG from its local structure and dynamics and will be helpful in developing new bulk MGs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

DIII-D research advancing the physics basis for optimizing the tokamak approach to fusion energy

DIII-D physics research addresses critical challenges for the operation of ITER and the next generation of fusion energy devices. This is done through a focus on innovations to provide solutions for high performance long pulse operation, coupled with fundamental plasma physics understanding and model validation, to drive scenario development by integrating high performance core and boundary plasmas. Substantial increases in off-axis current drive efficiency from an innovative top launch system for EC power, and in pressure broadening for Alfven eigenmode control from a co-/counter-I p steerable off-axis neutral beam, all improve the prospects for optimization of future long pulse/steady state high performance tokamak operation. Fundamental studies into the modes that drive the evolution of the pedestal pressure profile and electron vs ion heat flux validate predictive models of pedestal recovery after ELMs. Understanding the physics mechanisms of ELM control and density pumpout by 3D magnetic perturbation fields leads to confident predictions for ITER and future devices. Validated modeling of high-Z shattered pellet injection for disruption mitigation, runaway electron dissipation, and techniques for disruption prediction and avoidance including machine learning, give confidence in handling disruptivity for future devices. For the non-nuclear phase of ITER, two actuators are identified to lower the L–H threshold power in hydrogen plasmas. With this physics understanding and suite of capabilities, a high poloidal beta optimized-core scenario with an internal transport barrier that projects nearly to Q = 10 in ITER at ~8 MA was coupled to a detached divertor, and a near super H-mode optimized-pedestal scenario with co-I p beam injection was coupled to a radiative divertor. The hybrid core scenario was achieved directly, without the need for anomalous current diffusion, using off-axis current drive actuators. Also, a controller to assess proximity to stability limits and regulate β N in the ITER baseline scenario, based on plasma response to probing 3D fields, was demonstrated. Finally, innovative tokamak operation using a negative triangularity shape showed many attractive features for future pilot plant operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale (Final Report)

This project titled “Use of Stable Mercury Isotopes to Assess Mercury and Methylmercury Transformation and Transport across Critical Interfaces from the Molecular to the Watershed Scale” represents a collaborative effort between the University of Michigan (Jason Demers, PI) and Oak Ridge National Laboratory (Scott Brooks, co-I). Much has been learned about mercury (Hg) cycling in stream ecosystems, and East Fork Poplar Creek (EFPC) in particular, through decades of previous research. Nevertheless, some of the most fundamental questions regarding the sources of bioavailable Hg and its transformation to toxic methylmercury (MeHg) have remained unanswered. These fundamental questions include: (1) what are the sources and biogeochemical processes that lead to the input of dissolved Hg to stream water across critical subsurface interfaces within stream ecosystems, and EFPC in particular? and (2) what are the sources and biogeochemical processes that control the production and fate of bioaccumulative MeHg within stream ecosystems, and in EFPC in particular? To address these fundamental questions, our project aimed to couple laboratory experiments and field observations, both utilizing natural abundance Hg stable isotope techniques, to identify the processes responsible for generating mobile, bioavailable dissolved Hg from recalcitrant legacy sources within critical subsurface zones (e.g., streambed hyporheic zone, riparian floodplain subsurface). We used the isotopic signature of this bioavailable dissolved Hg to track its mobilization across these critical interfaces in order to link diffuse subsurface sources of dissolved Hg with increases in surface water dissolved Hg flux measured at the watershed scale. Additionally, our research aimed to determine the isotopic composition of MeHg within these same critical subsurface zones. We directly assessed the isotopic composition of MeHg within biota in order to gain insight into which subsurface sources of inorganic Hg and toxic MeHg are available for bioaccumulation within the EFPC ecosystem. Net fluxes of dissolved Hg along the flow path of EFPC were shown to vary spatially and temporally. In the Upper EFPC, within the Y12 boundary, stream water flux of dissolved Hg consistently decreased between the outfall and the downstream boundary of Y12 (57% ± 29%, 1SD). Within the Upper EFPC, an assessment of Hg isotopic composition suggested that losses were strongly reaction-driven, although isotopic diagnostics did not conform to any known processes. Downstream of Y12, in the upper reach of the Lower EFPC, dissolved Hg fluxes tended to increase during the dormant season (net gain of 11-120%), and decrease during the growing season (net loss of 23% +/- 18%, 1SD). In the downstream-most reach of Lower EFPC, dissolved Hg fluxes increased by 12-108% in 9 out of 10 monthly assessments. Overall, diffuse fluxes from the non-Y12 watershed accounted for 34% (+/- 17%, 1SD) of all dissolved Hg exported during base flow. Within Lower EFPC, an assessment of Hg isotopic composition was consistent with the contribution of diffuse Hg inputs from high-concentration hotspots within riparian floodplains and streambed hyporheic pore water. To investigate remobilization of recalcitrant Hg from legacy sediment sources, we developed procedures that coupled isotopic analysis with sequential extractions of streambed sediment. We found that the proportion of weakly-bound Hg within EFPC streambed sediment was relatively small, but could still account for a large proportion of the annual flux of dissolved Hg from EFPC. These sequential extractions also showed that this weakly-bound Hg fraction could be replenished from the much larger fraction of recalcitrant Hg in sediment. The isotopic composition of these weakly-bound and remobilized recalcitrant Hg fractions within the sediment was consistent with high-concentration dissolved Hg hotspots within hyporheic pore water. Thus, this research provided novel evidence that legacy mercury sources within streambed sediment could provide an ongoing contribution of dissolved Hg to surface waters. Finally, we developed new methods for the direct determination of the MeHg isotopic composition of organisms, which allowed a more direct evaluation of inorganic Hg and MeHg sources accumulating in the food web. We found that fish and aquatic invertebrates in both EFPC and a regional background site obtained inorganic Hg and MeHg from multiple isotopically distinct sources, including sediment, suspended particulates, and periphyton. Photodemethylation was found to be an important reaction influencing MeHg dynamics at both sites. However, the balance of microbial methylation and demethylation processes differed between the two streams, with fractionation resulting from methylation and demethylation processes being relatively in balance within the regional background site, whereas microbial methylation appeared to be dominant over microbial demethylation within the EFPC ecosystem. Broadly, the application of Hg isotopic analysis in this study led to numerous novel insights regarding the biogeochemical cycling of Hg in stream ecosystems. This research project promoted the development of two new approaches, including the coupling of sequential extractions with Hg isotopic analysis to assess remobilization of recalcitrant Hg within sediments, and a new method for the isotopic analysis of MeHg isolated from environmental samples. Both of these efforts represent advances in capacity for the field of mercury isotopic analysis and environmental assessment. Overall, this study demonstrates that the application of Hg stable isotope techniques continues to provide new insights into the biogeochemical cycling of Hg in complex aquatic environments, both within the EFPC and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Organisation of Diverse Mechanisms of Secondary Ice Production among Basic Convective and Stratiform Cloud-types

This 3-year DoE-funded joint project had the over-arching aim of understanding how ice is initiated in clouds of various types. Focus was given to processes of fragmentation of pre-existing ice, which can occur in positive feedback loops (‘ice multiplication’). A basic question to address was which fragmentation processes prevail in which basic cloud-types. The approach was to use cloud models and field observations, while pioneering our own lab observations of ice initiation to break the deadlock from the past lack of lab observations. Historically, the tendency of the cloud physics community to avoid doing lab observations has allowed a vast gap in knowledge about ice initiation to persist for decades. During the first part of the project, new formulations were created to treat two overlooked types of fragmentation of ice. First, sublimational breakup of ice was treated based on a theoretical formula that we fitted to a pooled dataset of lab observations published previously in the literature. Second, a new mode of fragmentation of freezing raindrops was treated, which involves a supercooled drop being hit by a more massive ice particle. Some of the secondary droplets from the impact freeze. This work was done at Manchester University by Co-I Connolly. Then during the second part, both formulations were implemented in our ‘aerosol-cloud model’ (AC). AC has a hybrid bin/bulk microphysics scheme, and now represents four processes of SIP. The accuracy of AC was evaluated for four cases typifying four basic cloud-types: slightly cold-based stratiform cloud and cold-, warm- and very warm-based convective clouds. We discovered that the warmth of cloud-base, especially in the tropics, promotes SIP processes of raindrop-freezing fragmentation and rime-splintering, and surprisingly, sublimational breakup too. It was found that breakup in ice-ice collisions is ubiquitous. Finally, a portable laboratory chamber was constructed at Lund and deployed in northern Sweden to observe breakup in graupel-snow collisions outdoors. This was seen to be even more prolific than treated in our 2018 formulation. Papers describing results are either published or soon to be published.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Theranostic Radiopnictogens: 71 As, 72 As, and 119 Sb (Final Technical Report)

This project has developed new methods for the cyclotron production of medically relevant radionuclides 71 As and 119 Sb. Arsenic and antimony are chemically homologous elements (group 5A, also known as the pnictogens) that have radionuclides that are of considerable interest within nuclear medicine. Such radiopnictogens include the potentially therapeutic radionuclides 119 Sb (t 1/2 = 38 h) that decays with the emission of 24.5 low energy, high potency electrons per decay with little concomitant photon radiation and 77 As (t 1/2 = 39 h) that decays with average beta energy of 230 keV and diagnostic nuclides 71 As (t 1/2 = 65 h, 28% β+) and 72 As (t 1/2 = 26 h, 80% β+) for positron emission tomography (PET). This work has had major success developing new methods for the cyclotron production and radiochemical isolation of 71 As, supporting parallel developments for 119 Sb, and assessing the chemical similarities between these two homologous radionuclides. This project brought into collaboration two universities with complimentary skill sets, proficiencies, expertise, and facilities: the University of Wisconsin (UWisc) and the University of Missouri (Mizzou). Professors Ellison and Engle have experience in the small cyclotron production and radiochemical isolation of radionuclides, including 72 As and 119 Sb. Their recently developed metallurgic methods for fabricating cyclotron targets have great potential to expand and allow for the biomedical cyclotron production of long- lived, lower positron energy 71 As. Professors Hennkens and Jurisson have significant experience in the reactor production, radiochemical isolation, and biological functionalization of radioarsenic. Recent development of trithiol-based chelator molecules for functionalizing radioarsenic provide a platform for the investigation of the fundamental challenges of the promising low-energy-electron emitter, 119 Sb. Through their positions within their respective University’s graduate schools, the PIs and Co-Is effectively trained of graduate students and postdoctoral researchers in nuclear and radiochemistry, sub-specialties specifically identified in the Department of Energy (DOE) Office of Science Isotope Program long-range plan. Annual laboratory research visits for students between UWisc and Mizzou provided essential broad-field experience and scientific networking that is critical for maintaining their path along the training pipeline to productive careers in isotope production. This research collaboration has provided significant benefits to the DOE University Isotope Network and radionuclide-using researchers around the country.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Exploring Nontrivial Topological Superconductivity in 2M-WS2 for Topological Quantum Computation

This project has two main research goals: (1) growing the high-quality two-dimensional (2D) 2M-pahse WS 2 (2M-WS 2 ) single crystals and identifying clear signatures of the unconventional superconductivity in the 2M-WS 2 ; and (2) establishing the layer-dependence of the Majorana zero mode in the 2M-WS 2 down to the monoatomic layer limit. These goals were planned to be achieved by growing high-quality and large-scale 2M-WS 2 single crystals and transferring their thin layers onto different substrates for the proposed measurements. The layer-dependent unconventional superconductivity in 2M-WS 2 were systematically studied by different techniques, including transport measurements (charge, thermal and spin), scanning tunneling microscopy and spectroscopy (STM/S), angle-resolved photoemission spectroscopy (ARPES), and theoretical calculations. The research team is comprised of researchers from University of Wyoming (UW) and three DOE National Laboratories (DOE NLs), including Argonne National Laboratory (ANL), Lawrence Berkeley National Laboratory (LBNL) and Sandia National Laboratories (SNL), with complete and complementary expertise: PI Tian: Handling 2D materials, nanofabrication, nanodevices, and quantum transport; Co-Is: Ackerman and Leonard: van der Waals material crystal growth and handling; Chien: Nanoimaging with STM/S; and Tang: Magnetic measurements and charge and thermal transport; National lab collaborators (NLs): Guisinger (ANL): STM/S and nanoimaging; Mo and Rotenberg (LBNL): ARPES and nano ARPES (nARPES); Lu (SNL): Quantum information science, quantum transport, and nanofabrication; and Baczewski (SNL): Theoretical modeling and calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

DOE new players Carbon cycle (2016-2021)

The overarching scientific goals of our multidisciplinary grant was to further expand understanding about the key microorganisms (players), metabolic strategies (processes), and interspecies relationships (interactions) involved in the formation and oxidation of methane in the environment. This research applied novel environmental metagenomics, transcriptomics, and proteomic techniques, state-of-the-art analytical imaging, stable isotope geochemistry, and reaction-transport modeling to address these goals and develop an ‘ecosystems level’ understanding of the factors which regulate microbial methane cycling in anoxic sedimentary ecosystems. For decades, it was believed that the obligate step in methanogenesis catalyzed by methyl coenzyme M reductase (Mcr) was limited to a specific branch of the archaeal Domain, formerly known as the Euryarchaeota. Less than a decade ago co-I Tyson’s team published a surprising metagenomic-based discovery of divergent Mcr genes in a novel uncultured phylum (Bathyarchaeota), catalyzing a major shift in thinking about the diversity of microorganisms that encode the potential for methane (or higher alkane) metabolism in anoxic environments (Evans et al., 2015). In our work here, we further expand on the groups of archaea harboring the genomic potential for methane or hydrocarbon metabolism using environmental metagenomics and new gene targeted bioinformatics techniques. We additionally advanced understanding about the terminal electron acceptors and metabolic potential supporting the anaerobic oxidation of methane (AOM) in terrestrial ecosystems, specifically focused on new lineages of ANME archaea capable of respiring manganese oxides with methane presumably using large extracellular multi-heme cytochrome complexes. New details about specific syntrophic mechanisms underlying the exchange of electrons during sulfate-coupled methane oxidation between ANME-2 archaea and their sulfate-reducing bacterial partners were also elucidated as part of this funded project. Through a series of experimental ‘omics and single cell stable isotope probing studies with incubated environmental sediment samples and a cultured model electrogenic microorganism combined with model-based predictions. Combined, this work provides strong support for the hypothesis of direct interspecies electron transfer (DIET) is the dominant syntrophic mechanism controlling the anaerobic oxidation of methane with sulfate over other proposed mechanisms and additionally illustrates important spatial constraints and the underlying physico-chemical factors influencing AOM syntrophic consortia structure for DIET and extracellular metal respiration. This collaborative multi-institutional project successfully advanced several of our milestone goals including the identification of new microbial players containing methyl coenzyme M reductases hypothesized to be central to methane or hydrocarbon cycling in anoxic environments and enhancing fundamental knowledge about the role extracellular electron transfer plays in the ecophysiology of methanotrophic archaea respiring metal oxides and in the physical and metabolic structuring of syntrophic interactions in methane-rich sedimentary ecosystems.

03 NATURAL GAS↗
DOE OSTI2020

Materials Data on YCo2 by Materials Project

YCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Y–Co bond lengths are 2.96 Å. Co is bonded to six equivalent Y and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoY6Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo3 by Materials Project

YCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Y–Co bond distances ranging from 2.88–3.10 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.88 Å) and twelve longer (3.18 Å) Y–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Y and seven Co atoms to form a mixture of edge, face, and corner-sharing CoY5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.54 Å. In the second Co site, Co is bonded to six equivalent Y and six equivalent Co atoms to form CoY6Co6 cuboctahedra that share corners with twelve equivalent CoY5Co7 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with eighteen equivalent CoY5Co7 cuboctahedra. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo5 by Materials Project

YCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to four equivalent Y and eight Co atoms to form a mixture of edge, corner, and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoI2 by Materials Project

CoI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoI2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six equivalent I1- atoms to form edge-sharing CoI6 octahedra. All Co–I bond lengths are 2.74 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co17 by Materials Project

Y2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.95–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Y and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to two equivalent Y and ten Co atoms to form CoY2Co10 cuboctahedra that share corners with fourteen CoY3Co9 cuboctahedra, edges with six equivalent CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.56 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. There are one shorter (2.32 Å) and three longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fifteen CoY3Co9 cuboctahedra, edges with eight CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Co5 by Materials Project

Y8Co5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.19 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–2.96 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.15 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–2.89 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.56 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.62 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.20 Å. In the eighth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–3.34 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.43 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. In the fifth Co site, Co is bonded in a 8-coordinate geometry to seven Y and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co2 by Materials Project

Y3Co2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.66 Å. In the second Y site, Y is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. There are two shorter (2.74 Å) and one longer (3.07 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.37 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.41 Å.

36 MATERIALS SCIENCE↗