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DOE OSTI2024

Fluorescence-mediated postcollision interaction in x-ray photoionization of the Xe 𝐾 edge

Postcollision interaction (PCI) in near-threshold photoionization of the K shell of atomic Xe is investigated with hard-x-ray synchrotron radiation. Applying Auger electron spectroscopy, line-shape distortion is monitored in the K-L 2 → L 2 M 4,5 M 4,5 decay channel, where the initial K-L 2 (Kα 2 ) x-ray-emission step mediates the emission of the two continuum electrons. The K-edge result is compared to similar data obtained on direct L 2 M 4,5 M 4,5 decay at the L 2 edge without x-ray-emission. In conclusion, it is found that the evolution of the PCI shift with excess photon energy is very similar at both edges, but a subtle decrease in the PCI shift is observable at the K edge due to the effect of the ultrafast x-ray emission step delaying the PCI energy exchange by a few attoseconds.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

First direct observation of isomeric decay in neutron-rich odd-odd Ta186

Deexcitation γ rays associated with an isomeric state of 186 Ta were investigated. The isomers were produced in multinucleon transfer reactions between a 136 Xe beam and a natural W target and were collected and separated by the KEK Isotope Separation System. Two γ transitions with energies of 161.1(2) and 186.8(1) keV associated with an isomeric decay were observed for the first time. The half-life of the isomeric state of the neutral atom 186m Ta was deduced as 17(2) s. Based on the comparison with the previous measurements of the isomeric state using the Experimental Storage Ring at GSI Darmstadt and the coupling of angular momenta of individual particle orbitals in odd-odd nuclei, a decay scheme of 186m Ta was proposed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Preliminary Analysis of Advanced Reactors Storage, Transportation, and Disposal

Based on the higher interest in Advanced Reactor (AR) deployment (e.g., ARDP[1]) for potential new fuel cycles, the Spent Fuel & Waste Science and Technology (SFWST) Program has begun to evaluate the possible implications of long-term management and final disposition of potential Advance Reactor spent nuclear fuels (SNF) that would be generated in potential advanced reactors. Safely managing and dispositioning the potential future AR SNF, and any other associated radioactive wastes, is the primary focus of this initial preliminary assessment of those. This paper summarizes the efforts by the Spent Fuel & Waste Science and Technology (SFWST) in evaluating characteristics and packaging options for advanced reactor spent nuclear fuel forms. The fuel forms were categorized into three types: (1) tristructural isotropic (TRISO), (2) metallic, and (3) fuel salt. This work emphasized TRISO and metallic SNF and waste streams because of the near-term anticipated operation of the Xe-100 and the Natrium reactors as advanced-reactor demonstrations. Preliminary information for the spent-fuel salts discharged from molten-salt reactors (MSRs) is also examined to provide a baseline for future efforts. All calculations and assumptions used publicly available information. The following characteristics are calculated or estimated for use in the preliminary assessments: SNF volume and mass, radiation/activity levels through time, thermal conditions through time, potential radionuclide source terms, chemical interactions and evolutions, disposal inventories, and waste-form lifetime. Using those characteristics, calculations to determine the applicability of existing canister designs were performed. These evaluations included geometric (e.g., dimension, volume) and mass/weight considerations, known operational approaches and loading procedures, physical and chemical considerations/conditions for storage environments, as-loaded radiation, thermal, and criticality analyses to identify constraints for storage, transportation, and disposal. The paper also includes a literature review and analysis on the storage, transportation, and disposal evaluations and experiences from reactors with similar fuel forms. Advanced-reactor vendors cite past experiences with Fort St. Vrain for TRISO and the Experimental Breeder Reactor II (EBR-II) for metallics that have major influences on fuel design. Finally, the paper includes preliminary concepts of operation for advanced-reactor SNF. This encompasses storage, transportation, potential treatment, and disposal activities from both a per-canister and systems-integration perspective.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Low-diffusion Xe-He gas mixtures for rare-event detection: electroluminescence yield

High pressure xenon Time Projection Chambers (TPC) based on secondary scintillation (electroluminescence) signal amplification are being proposed for rare event detection such as directional dark matter, double electron capture and double beta decay detection. The discrimination of the rare event through the topological signature of primary ionisation trails is a major asset for this type of TPC when compared to single liquid or double-phase TPCs, limited mainly by the high electron diffusion in pure xenon. Helium admixtures with xenon can be an attractive solution to reduce the electron diffusion significantly, improving the discrimination efficiency of these optical TPCs. We have measured the electroluminescence (EL) yield of Xe-He mixtures, in the range of 0 to 30% He and demonstrated the small impact on the EL yield of the addition of helium to pure xenon. For a typical reduced electric field of 2.5 kV/cm/bar in the scintillation region, the EL yield is lowered by ~ 2%, 3%, 6% and 10% for 10%, 15%, 20% and 30% of helium concentration, respectively. This decrease is less than what has been obtained from the most recent simulation framework in the literature. The impact of the addition of helium on EL statistical fluctuations is negligible, within the experimental uncertainties. The present results are an important benchmark for the simulation tools to be applied to future optical TPCs based on Xe-He mixtures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Fluorescence imaging of individual ions and molecules in pressurized noble gases for barium tagging in 136Xe

Abstract The imaging of individual Ba 2+ ions in high pressure xenon gas is one possible way to attain background-free sensitivity to neutrinoless double beta decay and hence establish the Majorana nature of the neutrino. In this paper we demonstrate selective single Ba 2+ ion imaging inside a high-pressure xenon gas environment. Ba 2+ ions chelated with molecular chemosensors are resolved at the gas-solid interface using a diffraction-limited imaging system with scan area of 1 × 1 cm 2 located inside 10 bar of xenon gas. This form of microscopy represents key ingredient in the development of barium tagging for neutrinoless double beta decay searches in 136 Xe. This also provides a new tool for studying the photophysics of fluorescent molecules and chemosensors at the solid-gas interface to enable bottom-up design of catalysts and sensors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Cross-polarized common-path temporal interferometry for high-sensitivity strong-field ionization measurements

Absolute density measurements of low-ionization-degree or low-density plasmas ionized by lasers are very important for understanding strong-field physics, atmospheric propagation of intense laser pulses, Lidar etc. A cross-polarized common-path temporal interferometer using balanced detection was developed for measuring plasma density with a sensitivity of ∼0.6 mrad, equivalent to a plasma density-length product of ∼2.6 × 10 13 cm −2 if using an 800 nm probe laser. By using this interferometer, we have investigated strong-field ionization yield versus intensity for various noble gases (Ar, Kr, and Xe) using 800 nm, 55 fs laser pulses with both linear (LP) and circular (CP) polarization. The experimental results were compared to the theoretical models of Ammosov-Delone-Krainov (ADK) and Perelomov-Popov-Terent’ev (PPT). We find that the measured phase change induced by plasma formation can be explained by the ADK theory in the adiabatic tunneling ionization regime, while PPT model can be applied to all different regimes. We have also measured the photoionization and fractional photodissociation of molecular (MO) hydrogen. By comparing our experimental results with PPT and MO-PPT models, we have determined the likely ionization pathways when using three different pump laser wavelengths of 800 nm, 400 nm, and 267 nm.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Iodine Sorption on AgZ-PAN

The Department of Energy (DOE) Nuclear Fuel Cycle and Supply Chain Program Material Recovery and Waste Form Development (MRWFD) Campaign Off-gas Sigma Team has performed research and development on iodine control and iodine waste forms for the past several years. This research and development has included iodine adsorption tests using a laboratory-scale test system containing multiple-segmented fixed beds of iodine adsorbents. Iodine capture performance has been tested using (a) non-radioactive synthetic gas mixtures blended from air, nitrogen, NO, NO 2 , water, to simulate dissolver off-gas (DOG) and vessel off-gas (VOG) streams from used nuclear fuel aqueous reprocessing, (b) inorganic and organic iodine species, and (c) different sorbents. An initial test of silver-functionalized mordenite in polyacrylonitrile matrix (AgZ-PAN) was conducted to assess if this sorbent, initially designed for selective sorption of Xe that evolves into used fuel reprocessing off-gas streams, could also be a candidate for iodine sorption. This test was conducted using the same deep-bed test system and methodologies used in many prior iodine sorption tests using other sorbents. Diatomic iodine (I2) was used as the target iodide in a gas stream containing air, NO, NO 2 , and moisture designed to simulate an aqueous reprocessing dissolver off-gas (DOG) stream.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Spectroscopic quadrupole moments in 124 $\mathrm{Xe}$

The Xe isotopic chain with four valence protons above the Z=50 shell closure is an ideal laboratory for the study of the evolution of nuclear deformation. At the N=82 shell closure, 136 Xe presents all characteristics of a doubly closed shell nucleus with a spherical shape. In the very neutron-deficient isotopes close to N=50, the α-decay chain of Xe was investigated to probe the radioactive decay properties near the drip-line and the magicity of 100 Sn. Additionally, the Xe isotopes present higher order symmetries in the nuclear deformation such as the octupole degree of freedom near N=60 and N=90 or O(6) symmetry in stable isotopes. The relevance of the O(6) symmetry has been investigated by measuring the spectroscopic quadrupole moment of the first excited states in 124 Xe. In the O(6) symmetry limit, the spectroscopic quadrupole moment of collective states is expected to be null. A stable 124 Xe beam with energies of 4.03A MeV and 4.11 A MeV was used to bombard a nat W target at the GANIL facility. Excited states were populated via the safe Coulomb excitation reaction. The collision of the heavy ions with a large Z at low energy make this reaction sensitive to the diagonal E2 matrix element of the excited states. The recoils were detected in the VAMOS++ magnetic spectrometer and the γ rays in the AGATA tracking array. The least squares fitting code gosia was used for the analysis to extract both E2 and M1 transitional and E2 diagonal matrix elements. The rotational ground state band was populated up to the 8$^{+}_{1}$ state as well as the 2$^{+}_{2}$ and 4$^{+}_{2}$ states. Using high precision spectroscopic data to constrain the gosia fit, the spectroscopic quadrupole moments of the 2$^{+}_{1}$, 4$^{+}_{1}$, and 6$^{+}_{1}$ states were determined for the first time. The spectroscopic quadrupole moments were found to be negative, large, and constant in the ground state band underlining the prolate axially deformed ground state band of 124 Xe. Here, the present experimental data confirm that the O(6) symmetry is substantially broken in 124 Xe .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Effect of metal/dielectric substrates on photopolymerization of BITh thin films

Abstract We have studied effects of metal–dielectric substrates on photopolymerization of [2,2ʹ-Bi-1H-indene]-1,1ʹ-dione-3,3ʹ-diyl diheptanoate (BITh) monomer. We synthetized BITh and spin-coated it onto a variety of dielectric, metallic, and metal–dielectric substrates. The films were exposed to radiation of a UV–Visible Xe lamp, causing photo-polymerization of monomer molecules. The magnitude and the rate of the photo-polymerization were monitored by measuring the strength of the ~ 480 nm absorption band, which existed in the monomer but not in the polymer. Expectedly, the rate of photo-polymerization changed nearly linearly with the change of the pumping intensity. In contrast with our early study of photo-degradation of semiconducting polymer P3HT, the rate of photo-polymerization of BITh is getting modestly higher if the monomer film is deposited on top of silver separated from the monomer by a thin insulating MgF 2 layer preventing a charge transfer. This effect is partly due to a constructive interference of the incident and reflected light waves, as well as known in the literature effects of metal/dielectric substrates on a variety of spectroscopic and energy transfer parameters. At the same time, the rate of photopolymerization is getting threefold larger if monomer is deposited on Ag film directly and charge transfer is allowed. Finally, Au substrates cause modest (~ 50%) enhancement of both monomer film absorption and the rate of photo-polymerization.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Advanced Reactors Spent Fuel & Waste Science and Technology Program

Based on the higher interest in Advanced Reactor (AR) deployment (e.g., ARDP ) for potential new fuel cycles, the Spent Fuel & Waste Science and Technology (SFWST) Program has begun to evaluate the possible implications of long-term management and final disposition of potential Advance Reactor spent nuclear fuels (SNF) that would be generated in potential advanced reactors. Safely managing and dispositioning the potential future AR SNF, and any other associated radioactive wastes, is the primary focus of this initial preliminary assessment of those. This paper summarizes three primary tasks the Spent Fuel & Waste Science and Technology (SFWST) Program is executing (or collaborating on) related to the back end of the nuclear fuel cycle (BENFC) for potential future advanced reactors: 1. Advanced Reactors Spent Fuel and Waste Streams: Strategies for the BENFC This set of activities define a high-level strategy for how to systematically approach, identify, and close research and development (R&D) gaps/potential issues associated with long-term management and final disposition of AR SNF and other possible AR waste streams. This task involves summarizing advanced reactor concepts, their likely SNF and other waste forms, and identifying previous experience with similar materials, for example from DOE-managed SNF, with closely related characteristics to the potential future AR SNF. Technical R&D gaps between the breadth of detailed understanding for safe storage, transportation and disposal of the existing light water reactor SNF fuel cycle (e.g., see NASEM, 2022) and potential future fuel cycles based on advanced reactors would then be identified. 2. Characterization and Packaging Options of Advanced Reactor SNF These activities evaluate characteristics and packaging options for advanced reactor spent fuel forms. The fuel forms are categorized into three types: (1) tri-structural isotropic (TRISO), (2) metallic, and (3) fuel salt. Emphasis is given to TRISO and metallic SNF and additional waste streams from such AR as driven by the near-term anticipated operation of the Xe-100 and the Natrium reactors as advanced-reactor demonstrations1. Preliminary information for the spent-fuel salt discharged from molten-salt reactors (MSRs) is examined to provide a baseline for future efforts. All calculations and assumptions in this work are based on publicly available information. The following characteristics are calculated or estimated for use in the preliminary assessments: SNF volume and mass, radiation/activity levels through time, thermal conditions through time, potential radionuclide source terms, chemical interactions and evolutions, disposal inventories, and waste-form lifetime. Using those characteristics, calculations to determine the applicability of existing canister designs were performed. These evaluations included geometric (e.g., dimension, volume) and mass/weight considerations, known operational approaches and loading procedures, physical and chemical considerations/conditions for storage environments, as-loaded radiation, thermal, and criticality analyses to identify constraints for storage, transportation, and disposal. 3. Back-End Management of Advanced Reactors (BEMAR) The DOE NE-8 organization has defined an Integrated Project Team to evaluate the Back End Management of Advanced Reactors (BEMAR) (includes DOE staff from a range of organizations (e.g., NE-81, NE-82, OCED) and national laboratory technical staff within the DOE NE-81 and NE-82 programs). This BEMAR group works directly with advance reactors developers to assess for the DOE the technical feasibility of storage, transportation, and disposal of AR SNF based on the characteristics provided by the developers to DOE (much of which is proprietary). The BEMAR is also tasked to develop rough-order-of-magnitude cost estimates to compare the waste management system for individual advanced reactors to existing light-water reactor management practices. To accomplish this, the BEMAR group is implementing a Systems Engineering approach.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Probing nuclear structure of heavy ions at energies available at the CERN Large Hadron Collider

We perform high-statistics simulations to study the impacts of nuclear structure on the ratios of anisotropic flow observables in 208 Pb + 208 Pb and 129 Xe + 129 Xe collisions at the Large Hadron Collider. Even with 40% difference in atomic numbers between 208 Pb and 129 Xe nuclei, the ratios of anisotropic flow in the same centrality class between the two collision systems are strongly affected by the nuclear structure inputs in the initial state. The ratios of v 2 ⁡{4}/v 2 ⁡{2} in these collisions are sensitive to the nuclear skin thickness of the colliding nuclei, providing indirect constraints on the nuclei's neutron skin. In conclusion, our model predictions serve as a benchmark to compare with experimental measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

The multi-criteria decision analysis (MCDA) framework provides a systematic evaluation of the diverse preferences and performance metrics associated with alternative solutions. This approach is advantageous over a single-criterion methodology, which are only valid under conditions that assume ceteris paribus or an "apples-to-apples" comparison. However, selecting suitable technologies for integrated energy systems (IES) can be likened to an "apples-to-oranges" comparison, given the heterogeneous factors at stake. These factors include economics and performance parameters, geological compatibility, and environmental impacts. Consequently, past research has often employed a mixture of qualitative and quantitative criteria tailored to the specific interests of each study. While the method proves effective in handling the intricate interplay of criteria, the resulting rankings and scores can vary from study to study. This inconsistency is introduced from the use of subjectively defined thresholds and weights. As a result, decision-makers frequently find it challenging to establish clear connections between specific criteria and the resulting scores, as the transformation of criteria into ordinal scores results in a substantial loss of information. To address this challenge, we introduce a data-informed IES evaluation framework that offers comprehensive, interpretable, and traceable evaluations backed by quantifiable rationale. First, we identified key IES evaluation criteria from a decade of literature, focusing on relevant IES applications in power, process heat, and hydrogen production. We leveraged state-of-the-art cost estimates from the Idaho National Laboratory (INL) and technical data from 78 reactor designs from the International Atomic Energy Agency (IAEA) and the Organization for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA). Lastly, we established thresholds by analyzing the mean, variance, root mean square, and slope of values across alternatives, categorizing the preferences of decision-makers into distinct utility functions, such as linear, saturating, exponential, and stepwise. Our approach yielded two main outcomes: (1) it provided consistent assessments across different stakeholder groups and (2) it visualized uncertainties in the decision-making context via comprehensive sensitivity analysis. To demonstrate the impact of our framework, we conducted case studies on 6 reactor designs (AP1000, NuScale, BWRX-300, Xe-100, eVinci, iMSR) for the three applications. Our data-driven framework proved to be highly effective in addressing heterogenous uncertainties faced by varied decision-makers? preferences and IES applications, as well as cost and technical estimates of advanced reactors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Data-Informed Evaluation Framework for Integrated Energy Systems: Insights from Power, Process Heat, and Hydrogen Production Applications

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

The XLZD Design Book: towards the next-generation liquid xenon observatory for dark matter and neutrino physics

This report describes the experimental strategy and technologies for XLZD, the next-generation xenon observatory sensitive to dark matter and neutrino physics. In the baseline design, the detector will have an active liquid xenon target of 60 tonnes, which could be increased to 80 tonnes if the market conditions for xenon are favorable. It is based on the mature liquid xenon time projection chamber technology used in current-generation experiments, LZ and XENONnT. The report discusses the baseline design and opportunities for further optimization of the individual detector components. The experiment envisaged here has the capability to explore parameter space for Weakly Interacting Massive Particle (WIMP) dark matter down to the neutrino fog, with a 3σ evidence potential for WIMP-nucleon cross sections as low as 3 x 10 –49 cm 2 (at 40 GeV/c 2 WIMP mass). The observatory will also have leading sensitivity to a wide range of alternative dark matter models. It is projected to have a 3σ observation potential of neutrinoless double beta decay of 136 Xe at a half-life of up to 5.7 x 10 27 years. Additionally, it is sensitive to astrophysical neutrinos from the sun and galactic supernovae.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Design and optimization of flexible decoupled high-temperature gas-cooled reactor plants with thermal energy storage

Advanced nuclear power plants are well-positioned for future zero-carbon grids, however, the need for flexible power generation will be required over the traditional emphasis on baseload generation for meeting historical demands. To achieve such flexibility, this work examines viable configurations for coupling nuclear energy production with thermal energy storage. Previous designs on nuclear-thermal energy storage configurations for advanced reactor designs, which utilized reactor steam as the heat source for charging the thermal energy storage, are restricted by the heat diversion ratio and efficiency losses, thus their impacts can be limited. In this context, this study proposes configurations for fully decoupling the nuclear reactor from the power cycle and positioning the storage as an intermediate loop, thereby achieving an unconstrained heat diversion ratio and improved efficiency. Compared with a standard high-temperature gas-cooled reactor’s power cycle, steady-state thermodynamic modeling and dispatch optimizations quantify the benefits of a steam reheat cycle within the fully decoupled thermal energy system to separate the plant cycle from the high-pressure primary side. These benefits are further detailed, compatible with required high-temperature and high-pressure conditions, through (1) open-source dynamic transient models that examine the impact of off-design operation on the systems, (2) the investigation of components design and costing and finally (3) sizing and dispatch optimization. The fully-decoupled design achieves a cycle efficiency of 43.1%, an enhancement over the vendor’s standard efficiency of 42.2% (Xe-100 design). Here, the proposed design offers strengthened physical barriers from the nuclear island as well as superior operational flexibility and power boosting. Dispatch optimization and market analysis reveal that thermal energy storage size is highly dependent on the peak patterns of electricity prices and the minimum generation level constraint imposed on the balance of plant. Evaluation of off-design operation demonstrates that the full decoupling design with the suggested fail-safe control mechanisms ensures a minimal impact on reactor parameters, even during rapid power ramping.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Crystallizing Atomic Xenon in a Flexible MOF to Probe and Understand Its Temperature-Dependent Breathing Behavior and Unusual Gas Adsorption Phenomenon

Flexible metal–organic frameworks (MOFs) hold great promise as smart materials for specific applications such as gas separation. These materials undergo interesting structural changes in response to guest molecules, which is often associated with unique adsorption behavior not possible for rigid MOFs. Understanding the dynamic behavior of flexible MOFs is crucial yet challenging as it involves weak host–guest interactions and subtle structural transformation not only at the atomic/molecular level but also in a nonsteady state. Here we report an in-depth study on the adsorbate- and temperature-dependent adsorption in a flexible MOF by crystallizing atomic gases into its pores. Mn(ina)2 shows an interesting temperature-dependent response toward noble gases. Its nonmonotonic, temperature-dependent adsorption profile results in an uptake maximum at a temperature threshold, a phenomenon that is unusual. Full characterization of Xe-loaded MOF structures is performed by in situ single-crystal and synchrotron X-ray diffraction, IR spectroscopy, and molecular modeling. The X-ray diffraction analysis offers a detailed explanation into the dynamic structural transformation and provides a convincing rationalization of the unique adsorption behavior at the molecular scale. The guest and temperature dependence of the structural breathing gives rise to an intriguing reverse of Xe/Kr adsorption selectivity as a function of temperature. The presented work may provide further understanding of the adsorption behavior of noble gases in flexible MOF structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Search for MeV electron recoils from dark matter in EXO-200

We present a search for electron-recoil signatures from the charged-current absorption of fermionic dark matter using the EXO-200 detector. We report an average electron-recoil background rate of 6.8×10 4 ⁢cts ⁢kg −1 yr −1 keV −1 above 4 MeV and find no statistically significant excess over our background projection. Using a total 136 Xe exposure of 234.1 kg yr, we exclude new parameter space for the charged-current absorption cross section for dark matter masses between 𝑚𝜒=2.6–11.6 MeV with a minimum of 6×10 −51 cm 2 at 8.3 MeV at the 90% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Materials Data on CuSb2(XeF4)6 by Materials Project

Cu(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Cu(XeF2)6 clusters and six SbF6 clusters. In each Cu(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.17 Å) Xe–F bond lengths. Cu is bonded in an octahedral geometry to six equivalent F atoms. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗