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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The anisotropic nature of singlet fission in single crystalline organic semiconductors

The escalating global energy predicament implores for a revolutionary resolution—one that converts sunlight into electricity—holding the key to supreme conversion efficiency. This comprehensive review embarks on the exploration of the principle of generating multiple excitons per absorbed photon, a captivating concept that possesses the potential to redefine the fundamental confines of conversion efficiency, albeit its application remains limited in photovoltaic devices. At the nucleus of this phenomenon are two principal processes: multiple exciton generation (MEG) within quantum-confined environments, and singlet fission (SF) inside molecular crystals. The process of SF, characterized by the cleavage of a single photogenerated singlet exciton into two triplet excitons, holds promise to potentially amplify photon-to-electron conversion efficiency twofold, thereby laying the groundwork to challenge the detailed balance limit of solar cell efficiency. Our discourse primarily dissects the complex nature of SF in crystalline organic semiconductors, laying special emphasis on the anisotropic behavior of SF and the diffusion of the subsequent triplet excitons in single-crystalline polyacene organic semiconductors. We initiate this journey of discovery by elucidating the principles of MEG and SF, tracing their historical genesis, and scrutinizing the anisotropy of SF and the impact of quantum decoherence within the purview of functional mode electron transfer theory. We present an overview of prominent techniques deployed in investigating anisotropic SF in organic semiconductors, including femtosecond transient absorption microscopy and imaging as well as stimulated Raman scattering microscopies, and highlight recent breakthroughs linked with the anisotropic dimensions of Davydov splitting, Herzberg–Teller effects, SF, and triplet transport operations in single-crystalline polyacenes. Through this comprehensive analysis, our objective is to interweave the fundamental principles of anisotropic SF and triplet transport with the current frontiers of scientific discovery, providing inspiration and facilitating future ventures to harness the anisotropic attributes of organic semiconductor crystals in the design of pioneering photovoltaic and photonic devices.

Chemistry↗
DOE OSTI2021

Adaptation of the NWM Cloud Environment for an ISF Project

The DOE-NE NWM Cloud was designed to be a generic set of tools and applications for any nuclear waste management program. As policymakers continue to consider approaches that emphasize consolidated interim storage and transportation of spent nuclear fuel, a gap analysis of the tools and applications provided for spent nuclear fuel and high-level radioactive waste disposal in comparison those needed for siting, licensing, and developing a consolidated interim storage facility and/or for a transportation campaign will help prepare DOE for implementing such potential policy direction. This report evaluates the points of alignment and potential gaps between the applications on the NWM Cloud that supported SNF disposal project, and the applications needed to address QA requirements and for other project support needs of an SNF storage project.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Mobility Energy Productivity Evaluation of On-Demand Transit: A Case Study in Arlington, Texas

On-demand transit (ODT) systems are increasing in number and size. To evaluate and quantify outcomes, the research team utilizes the mobility energy productivity (MEP) metric, which is a holistic accessibility measure, to analyze and compare the mobility of various transportation modes in Arlington, Texas. The MEP tool is applied to the ODT system in Arlington, Texas, as well as to five existing transportation modes (driving, transportation network company, transit, biking, and walking). Six ODT scenarios are also analyzed and compared. The analysis is focused on the opportunities that an ODT system presents for transportation disadvantaged communities (DACs) with low rates of car ownership. Although driving received the highest MEP score—a finding typical for a U.S.A. city— the results for the ODT system reveal that it serves those in DACs effectively, helping to achieve an equity design goal. ODT improved the average MEP score across the service area by 83% when considering only accessible, nonprivate vehicle modes (biking, transit, and ODT). For the ODT scenarios, decreasing the wait time by 50% compared with the baseline scenario led to a nearly 160% increase in the MEP score, whereas increasing the ODT travel speed by 21% led to an 80% improvement in the MEP score. As analyzed through the MEP tool, here this paper demonstrates how ODT can enhance mobility, particularly for DACs. The results of an MEP analysis can be used by researchers and transit agencies to compare transportation modes and improve the effectiveness of transportation systems across a service area.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Molecular Dynamics Simulation Study of the Protonation State Dependence of Glutamic Acid Transport through a Cyclic Peptide Nanotube

The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU–), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different protonation states for an analysis of energetics and diffusivity for acid transport across a cyclic decapeptide nanotube. Based on the solubility-diffusion model, permeability coefficients for the three protonation states of the acid were calculated and compared with experimental results for CPN-mediated glutamate transport through CPNs. Potential of mean force (PMF) calculations reveal that, due to the cation-selective nature of the lumen of CPNs, GLU–, so-called glutamate, shows significantly high free energy barriers, while GLU+ displays deep energy wells and GLU0 has mild free energy barriers and wells inside the CPN. The considerable energy barriers for GLU– inside CPNs are mainly attributed to unfavorable interactions with DMPC bilayers and CPNs and are reduced by favorable interactions with channel water molecules through attractive electrostatic interactions and hydrogen bonding. Unlike the distinct PMF curves, position-dependent diffusion coefficient profiles exhibit comparable frictional behaviors regardless of the charge status of three protonation states due to similar confined environments imposed by the lumen of the CPN. The calculated permeability coefficients for the three protonation states clearly demonstrate that glutamic acid has a strong protonation state dependence for its transport through CPNs, as determined by the energetics rather than the diffusivity of the protonation state. In addition, the permeability coefficients also imply that GLU– is unlikely to pass through a CPN due to the high energy barriers inside the CPN, which is in disagreement with experimental measurements, where a considerable amount of glutamate permeating through the CPN was detected. To resolve the discrepancy between this work and the experimental observations, several possibilities are proposed, including a large concentration gradient of glutamate between the inside and outside of lipid vesicles and bilayers in the experiments, the glutamate activity difference between our MD simulations and experiments, an overestimation of energy barriers due to the artifacts imposed in MD simulations, and/or finally a transformation of the protonation state from GLU– to GLU0 to reduce the energy barriers. Altogether, our study demonstrates that the protonation state of glutamic acid has a strong effect on the transport of the acid and suggests a possible protonation state change for glutamate permeating through CPNs.

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

Toward a high-fidelity tritium transport modeling for retention and permeation experiments

We report Tritium Migration Analysis Program version 8 (TMAP8), the latest version of TMAP, was developed within the framework of the Multiphysics Object-Oriented Simulation Environment (MOOSE). Created at Idaho National Laboratory (INL), MOOSE is an open-source, dimension-agnostic, fully coupled, and fully implicit multiphysics platform featuring massively parallel computation capabilities. Using TMAP8, tritium transport in a divertor monoblock was analyzed to elucidate the effects of pulsed operation (up to fifty 1,600 s plasma discharge and cool-down cycles) on the tritium in-vessel inventory source term and ex-vessel release term (i.e., tritium retention and permeation) for safety analysis. With its built-in Message Passing Interface capability, TMAP8 can, in under 2 h, simulate tritium transport in three different layered materials (i.e., tungsten, copper, and copper-chromium-zirconium alloy) in 2D geometry, using a single device/computer with 10 cores. The MOOSE-based TMAP8 code can leverage other MOOSE tools developed under the Nuclear Energy Advanced Modeling and Simulation program to perform tritium and thermal transport in complex geometries and multiphysics environments. And via its massively parallel computation, MOOSE will enable the fusion pilot plant designers to conduct high-fidelity multiphysics modeling for the design of the divertor and blanket systems as well as for the safety analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Assessment of BISON capabilities for component-level prediction of tritium transport in fusion and fission applications

Here we assessed the hydrogen migration and redistribution model implemented in the BISON fuel performance code for component-level tritium transport applications in fusion and fission example scenarios. We developed BISON models of an ITER heat exchanger, light water reactor fuel cladding, and a fluoride salt cooled high temperature reactor heat exchanger. Reasonable agreement between reported values in reference studies and BISON predictions demonstrated the ability of the BISON models to predict tritium transport behavior through steel materials. Next, sensitivity and uncertainty analysis was used to understand key parameter sensitivities within the BISON model for evaluation of tritium migration and redistribution. . The sensitivity analysis showed that the diffusivity activation energy was the most important parameter and that the heat of transport was the least important parameter for tritium migration in steels. Overall, the capabilities of the BISON code for component level modeling of tritium transport are promising.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Linear Discriminant Analysis-Based Machine Learning and All-Atom Molecular Dynamics Simulations for Probing Electro-Osmotic Transport in Cationic-Polyelectrolyte-Brush-Grafted Nanochannels

Deciphering the correct mechanisms governing certain phenomena in polyelectrolyte (PE) brush grafted systems, revealed through atomistic simulations, is an extremely challenging problem. In a recent study, our all-atom molecular dynamics (MD) simulations revealed a non-linearly large electroosmotic (EOS) flow (in the presence of an applied electric field) in nanochannels grafted with PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] brushes. Given the lack of any formal procedure that would have directed us to identify the correct factors responsible for such an occurrence, we needed to spend several months and devote significant analyses to unravel the involved mechanisms. In this paper, we propose a Linear Discriminant Analysis (LDA) based Machine Learning (ML) approach to address this gap. At first, we obtain data on certain basic features from the all-atom MD data. These basic features represent the number of atoms of certain species around one atom of another (or same) species. Here, we obtain such data on basic features for a reference case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a smaller electric field) and a perturbed case (case of an EOS flow in PMETAC-brush-grafted nanochannels with a larger electric field) in bins in which the nanochannel half height has been divided into. These datasets are high-dimensional dataset, to which the LDA is applied. This leads to the projection of the data (between the reference and the perturbed states) in a highly separated form on a 1D line. From such LDA calculations, we are able to identify the relative importance of the different basic features in ensuring this separation of the data (between the reference and the perturbed states) on the 1D line. This relative importance of the different basic features is quantified as “importance scores” for the different features, which in turn tell us what to study and where to study. Such knowledge enables us to rapidly identify the key factors responsible for the non-linearly large EOS transport in PMETAC-brush-grafted nanochannels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Benefit Analysis of CO 2 Delivery Options for Offshore Storage or Enhanced Oil Recovery

The analysis presented in this report evaluates the benefits of CO₂ offshore transport via pipeline or ship within the GOM. It takes a top-down framework to estimate the costs. First, this analysis designed a reduced-order model (ROM) based on the cash flows in the FECM/NETL CO₂ Transport Cost Model (also known as CO2_T_COM). The ROM takes capital expenses (CAPEX) and operating expenses (OPEX) to calculate the CO₂ breakeven price based on the cash flows. Second, this analysis developed regression models utilizing published data from other analyses to estimate CAPEX and OPEX. Since the ROM is a simplified cash flow calculation, it is easy to exchange the core regression models to estimate various costs. The ROM and regression models provided a framework that can be easily used by other researchers, decision-makers, operators, and regulators. The objective of this analysis is to assess the CO₂ breakeven cost range for pipeline and ship transport of captured CO₂ given the CO₂ source and storage reservoir located in the GOM.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2007

Nuclear Thermal Propulsion Mars Mission Systems Analysis and Requirements Definition

This paper describes the Mars transportation vehicle design concepts developed by the Marshall Space Flight Center (MSFC) Advanced Concepts Office. These vehicle design concepts provide an indication of the most demanding and least demanding potential requirements for nuclear thermal propulsion systems for human Mars exploration missions from years 2025 to 2035. Vehicle concept options vary from large "all-up" vehicle configurations that would transport all of the elements for a Mars mission on one vehicle. to "split" mission vehicle configurations that would consist of separate smaller vehicles that would transport cargo elements and human crew elements to Mars separately. Parametric trades and sensitivity studies show NTP stage and engine design options that provide the best balanced set of metrics based on safety, reliability, performance, cost and mission objectives. Trade studies include the sensitivity of vehicle performance to nuclear engine characteristics such as thrust, specific impulse and nuclear reactor type. Tbe associated system requirements are aligned with the NASA Exploration Systems Mission Directorate (ESMD) Reference Mars mission as described in the Explorations Systems Architecture Study (ESAS) report. The focused trade studies include a detailed analysis of nuclear engine radiation shield requirements for human missions and analysis of nuclear thermal engine design options for the ESAS reference mission.

Mulqueen, Jack↗
DOE OSTI2024

CO 2 Pipeline Analysis for Existing Coal-Fired Power Plants

Previous studies have examined the needs for CO 2 transport and storage to achieve a net zero emissions economy by 2050 (Abramson and Christensen, 2021; Greig and Pascale, 2021; Chen and Pawar, 2023). This analysis examines the minimum CO 2 pipeline infrastructure necessary to transport and store CO 2 captured from coal-fired power plants. This analysis also examines an additional network configuration considering minimizing the number of state border crossings, reflecting non-economic considerations that may impact pipeline buildout.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Community Public Mobility Using On-Demand, Low-Speed Electric Vehicles: A Case Study in Downtown St. Louis, Missouri

Legacy fixed route transit systems designed to serve commuters struggle to provide efficient and effective service for short neighborhood trips and for population groups unable to access and egress transit stops using active modes (e.g., elderly, disabled). Neighborhood on-demand transit (ODT) services using low-speed electric vehicles (LSEV) are an innovative technological solution that can help fill this gap in service (e.g., short, high-frequency trips) for diverse populations and trip types. This study evaluated user characteristics and travel behavior for a neighborhood ODT service (using LSEVs) in downtown St. Louis, Missouri using responses from a community survey (n=244), ridership data, and vehicle trajectory information. A comparative analysis between neighborhood ODT, fixed route transit, and transportation network companies (TNC) was also conducted from the perspectives of total travel time, cost, and greenhouse gas emissions. Ultimately, the goal of the analysis was to motivate and inform holistic public mobility systems where different services are optimized to meet specific community needs. Findings indicate that the neighborhood ODT was effective at reaching diverse populations (elderly (20%), lower income (27%), and households with limited access to private vehicles (34%)). ODT reduced total travel time by 32% compared to fixed route transit, produced 2.4 - 4.3 times less greenhouse gas emissions per passenger mile (compared to transit and TNCs), and was more affordable (free to users) than alternative options ($1 for transit, $10-12 for TNCs). Overall satisfaction rates were high, with 80% of respondents rating the service a 4 or 5 out of 5.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2006

NASA Exploration Launch Projects Overview: The Crew Launch Vehicle and the Cargo Launch Vehicle Systems

The U.S. Vision for Space Exploration (January 2004) serves as the foundation for the National Aeronautics and Space Administration's (NASA) strategic goals and objectives. As the NASA Administrator outlined during his confirmation hearing in April 2005, these include: 1) Flying the Space Shuttle as safely as possible until its retirement, not later than 2010. 2) Bringing a new Crew Exploration Vehicle (CEV) into service as soon as possible after Shuttle retirement. 3) Developing a balanced overall program of science, exploration, and aeronautics at NASA, consistent with the redirection of the human space flight program to focus on exploration. 4) Completing the International Space Station (ISS) in a manner consistent with international partner commitments and the needs of human exploration. 5) Encouraging the pursuit of appropriate partnerships with the emerging commercial space sector. 6) Establishing a lunar return program having the maximum possible utility for later missions to Mars and other destinations. In spring 2005, the Agency commissioned a team of aerospace subject matter experts to perform the Exploration Systems Architecture Study (ESAS). The ESAS team performed in-depth evaluations of a number of space transportation architectures and provided recommendations based on their findings? The ESAS analysis focused on a human-rated Crew Launch Vehicle (CLV) for astronaut transport and a heavy lift Cargo Launch Vehicle (CaLV) to carry equipment, materials, and supplies for lunar missions and, later, the first human journeys to Mars. After several months of intense study utilizing safety and reliability, technical performance, budget, and schedule figures of merit in relation to design reference missions, the ESAS design options were unveiled in summer 2005. As part of NASA's systems engineering approach, these point of departure architectures have been refined through trade studies during the ongoing design phase leading to the development phase that begins in 2008. Comprehensive reviews of engineering data and business assessments by both internal and independent reviewers serve as decision gates to ensure that systems can fully meet customer and stakeholder requirements. This paper provides the current CLV and CaLV configuration designs and gives examples of the progress being made during the first year of this significant effort. Safe, reliable, cost-effective space transportation systems are a foundational piece of America s future in space and the next step in realizing the plan for revitalizing lunar capabilities on the passageway to the human exploration of Mars. While building on legacy knowledge and heritage hardware for risk reduction, NASA will apply lessons learned from developing these new launch vehicles to the growth path for future missions. The elements for mission success and continued U.S. leadership in space have been assembled over the past year. As NASA designs and develops these two new systems over the next dozen years, visible progress, such as that reported in this paper, may sustain the national will to stay the course across political administrations and weather the inevitable trials that will be experienced during this challenging endeavor.

Snoddy, Jimmy R.↗
NASA NTRS1990

SHAPA: An interactive software tool for protocol analysis applied to aircrew communications and workload

As modern transport environments become increasingly complex, issues such as crew communication, interaction with automation, and workload management have become crucial. Much research is being focused on holistic aspects of social and cognitive behavior, such as the strategies used to handle workload, the flow of information, the scheduling of tasks, the verbal and non-verbal interactions between crew members. Traditional laboratory performance measures no longer sufficiently meet the needs of researchers addressing these issues. However observational techniques are better equipped to capture the type of data needed and to build models of the requisite level of sophistication. Presented here is SHAPA, an interactive software tool for performing both verbal and non-verbal protocol analysis. It has been developed with the idea of affording the researchers the closest possible degree of engagement with protocol data. The researcher can configure SHAPA to encode protocols using any theoretical framework or encoding vocabulary that is desired. SHAPA allows protocol analysis to be performed at any level of analysis, and it supplies a wide variety of tools for data aggregation, manipulation. The output generated by SHAPA can be used alone or in combination with other performance variables to get a rich picture of the influences on sequences of verbal or nonverbal behavior.

James, Jeffrey M.↗
NASA NTRS1995

Effects of pressure gradients on turbulent premixed flames

The influence of a constant acceleration on a turbulent premixed flame is studied by direct numerical simulation. This acceleration induces a mean pressure gradient across the flame brush, leading to a modification of the turbulent flame structure due to differential buoyancy mechanisms between heavy cold fresh and light hot burnt gases. Such a pressure gradient may be encountered in practical applications in ducted flames. A favorable pressure gradient, i.e. the pressure decreases from unburnt to burnt gases, is found to decrease the flame wrinkling, the flame brush thickness, and the turbulent flame speed. A favorable pressure gradient also promotes counter-gradient turbulent transport. On the other hand, adverse pressure gradients tend to increase the flame brush thickness and turbulent flame speed, and promote classical gradient turbulent transport. The balance equation for the turbulent flux of the Favre averaged progress variable is also analyzed. The first results show that the fluctuating pressure term, cannot be neglected as generally assumed in models. Simple models assuming that a high mean pressure gradient may only be balanced by the cross-dissipation term seem too approximate. This analysis has to be continued to compare simulation data and closure schemes proposed for the transport equation. The analysis developed by Veynante et al.(1995) has been extended to imposed acceleration and mean pressure gradients. A simple model for the turbulent flux is proposed and validated from simulation data. Then, a modified criterion is derived to delineate between counter-gradient and gradient turbulent diffusion. In fact, counter-gradient diffusion may occur in most practical applications, especially for ducted flames.

Veynante, D.↗
NASA NTRS2000

Session on High Speed Civil Transport Design Capability Using MDO and High Performance Computing

Since the inception of CAS in 1992, NASA Langley has been conducting research into applying multidisciplinary optimization (MDO) and high performance computing toward reducing aircraft design cycle time. The focus of this research has been the development of a series of computational frameworks and associated applications that increased in capability, complexity, and performance over time. The culmination of this effort is an automated high-fidelity analysis capability for a high speed civil transport (HSCT) vehicle installed on a network of heterogeneous computers with a computational framework built using Common Object Request Broker Architecture (CORBA) and Java. The main focus of the research in the early years was the development of the Framework for Interdisciplinary Design Optimization (FIDO) and associated HSCT applications. While the FIDO effort was eventually halted, work continued on HSCT applications of ever increasing complexity. The current application, HSCT4.0, employs high fidelity CFD and FEM analysis codes. For each analysis cycle, the vehicle geometry and computational grids are updated using new values for design variables. Processes for aeroelastic trim, loads convergence, displacement transfer, stress and buckling, and performance have been developed. In all, a total of 70 processes are integrated in the analysis framework. Many of the key processes include automatic differentiation capabilities to provide sensitivity information that can be used in optimization. A software engineering process was developed to manage this large project. Defining the interactions among 70 processes turned out to be an enormous, but essential, task. A formal requirements document was prepared that defined data flow among processes and subprocesses. A design document was then developed that translated the requirements into actual software design. A validation program was defined and implemented to ensure that codes integrated into the framework produced the same results as their standalone counterparts. Finally, a Commercial Off the Shelf (COTS) configuration management system was used to organize the software development. A computational environment, CJOPT, based on the Common Object Request Broker Architecture, CORBA, and the Java programming language has been developed as a framework for multidisciplinary analysis and Optimization. The environment exploits the parallelisms inherent in the application and distributes the constituent disciplines on machines best suited to their needs. In CJOpt, a discipline code is "wrapped" as an object. An interface to the object identifies the functionality (services) provided by the discipline, defined in Interface Definition Language (IDL) and implemented using Java. The results of using the HSCT4.0 capability are described. A summary of lessons learned is also presented. The use of some of the processes, codes, and techniques by industry are highlighted. The application of the methodology developed in this research to other aircraft are described. Finally, we show how the experience gained is being applied to entirely new vehicles, such as the Reusable Space Transportation System. Additional information is contained in the original.

Rehder, Joe↗
DOE OSTI2020

High speed PLIF study of the Richtmyer–Meshkov instability upon re-shock

The Richtmyer–Meshkov instability (RMI) of a twice-shocked gas interface is researched using high-speed planar-laser induced fluorescence (PLIF) in the Wisconsin Shock Tube Laboratory’s vertical shock tube. The initial condition (IC) is a shear layer with broadband diffuse perturbations at the interface between a helium-acetone mixture and argon. This IC is accelerated by a shock of nominal strength M = 1.8, and then accelerated again by the transmitted shock that reflects off the end wall of the tube. An estimate of the light gas mole fraction is extracted from high-speed imaging using an iterative process that accounts for the nonlinear temperature dependence of the acetone’s fluorescence quantum yield (FQY) and absorption cross-section. A vorticity deposition model for the initial growth rate after reshock is compared with the Mikaelian model for re-shock. Previously used in literature, the number of generations is shown to naturally arise from a normalisation of the scalar transport equation. A self-similar analysis is then further performed using the mole fraction data to explore the evolution of the RMI after reshock and the higher order moments of the light gas mole fraction are compared with a proposed model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Synthesis and structural characterization of the new Zintl phases Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12

Two new ternary compounds, Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 , were synthesized and structurally characterized. The synthesis was achieved either through reactions in sealed niobium tubes or in alumina crucibles by combining the elements in excess molten Sb. Their structures were elucidated using single-crystal X-ray diffraction, and they were determined to crystallize in the orthorhombic space group Cmmm (no. 65) with the Eu 10 Cd 6 Bi 12 structure type. Akin to the archetype phase, both Mn and Zn sites contain about 25% of vacancies. Furthermore, the anionic substructure of the title phases can be described as [M 6 Pn 12 ] (M = Zn, Mn; Pn = Sb, Bi) double layers composed of the corner and edge-sharing [MPn 4 ] tetrahedra, linked by [Pn 2 ] 4– dumbbells. Eu 2+ /Yb 2+ cations fill the space between the layers, with the valence electron counts adhering closely to the Zintl–Klemm rules, i.e., both Eu 10 Mn 6 Bi 12 and Yb 10 Zn 6 Sb 12 are expected to be valence-precise compounds. Analysis of the electronic structure and transport properties of Yb 10 Zn 6 Sb 12 indicate semimetallic behavior with relatively low Seebeck coefficient and resistivity that slightly decreases as a function of temperature.

36 MATERIALS SCIENCE↗