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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Integrating environmental understanding into freshwater floatovoltaic deployment using an effects hierarchy and decision trees

Abstract In an era of looming land scarcity and environmental degradation, the development of low carbon energy systems without adverse impacts on land and land-based resources is a global challenge. ‘Floatovoltaic’ energy systems—comprising floating photovoltaic (PV) panels over water—are an appealing source of low carbon energy as they spare land for other uses and attain greater electricity outputs compared to land-based systems. However, to date little is understood of the impacts of floatovoltaics on the hosting water body. Anticipating changes to water body processes, properties and services owing to floatovoltaic deployment represents a critical knowledge gap that may result in poor societal choices and water body governance. Here, we developed a theoretically-derived hierarchical effects framework for the assessment of floatovoltaic impacts on freshwater water bodies, emphasising ecological interactions. We describe how the presence of floatovoltaic systems may dramatically alter the air-water interface, with subsequent implications for surface meteorology, air-water fluxes and physical, chemical and biological properties of the recipient water body. We apply knowledge from this framework to delineate three response typologies—‘ magnitude’ , those for which the direction and magnitude of effect can be predicted; ‘ direction’ , those for which only the direction of effect can be predicted; and ‘ uncertain’ , those for which the response cannot be predicted—characterised by the relative importance of levels in the effects hierarchy. Illustrative decision trees are developed for an example water body response within each typology, specifically, evaporative water loss, cyanobacterial biomass, and phosphorus release from bed sediments, and implications for ecosystem services, including climate regulation, are discussed. Finally, the potential to use the new understanding of likely ecosystem perturbations to direct floatovoltaic design innovations and identify future research priorities is outlined, showcasing how inter-sectoral collaboration and environmental science can inform and optimise this low carbon, land-sparing renewable energy for ecosystem gains.

Environmental Sciences & Ecology↗
DOE OSTI2021

van der Waals interaction as the starting point for an effective field theory

We consider the system of three 4 He atoms to assess whether a pure van der Waals potential can be used as a starting point for an effective field theory to describe three-body processes in ultracold atomic systems. Using a long-range van der Waals interaction in combination with short-distance two-body counterterms, we analyze the dependence of two- and three-body observables on the short-distance regulator that is required due to the singular nature of the van der Waals interaction. We benchmark our approach with results obtained with the realistic 4 He- 4 He LM2M2 potential and find good agreement. We furthermore show that in this effective field theory approach no three-body force is required at leading order and that universal van der Waals physics leads to a universal correlation between three-body observables in the absence of an Efimov three-body parameter.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Quantum simulations in effective model spaces: Hamiltonian-learning variational quantum eigensolver using digital quantum computers and application to the Lipkin-Meshkov-Glick model

Quantum simulations offer the potential to predict the structure and dynamics of nuclear many-body systems that are beyond the capabilities of classical computing. Generally, preparing the ground state of strongly-interacting many-body systems relevant to nuclear physics is however inefficient, even using ideal quantum computers. In addition, currently available NISQ-era quantum devices possess modest numbers of qubits, limiting the size of quantum many-body systems that can be simulated. In this context, a reformulation of the quantum many-body problems using truncated model spaces and Hamiltonians is desirable to make them more amenable to near-term quantum computers. The importance of symmetries in low-energy theories, including effective field theories (EFTs), lattice quantum chromodynamics (QCD), and effective model spaces for nuclear systems, in particular their interplay with the reduction of active Hilbert spaces, is well known. Lesser known is the fact that the non-commutivity of some symmetries and truncations of the model space can be profitably combined with variational calculations to rearrange the entanglement into localized structures and enable more efficient simulations. Here, the goal of the present study is to explore and utilize the non-commutivity of symmetries and model-space truncations of quantum many-body systems important to nuclear physics, particularly in combination with variational algorithms for quantum simulations and effective Hamiltonian learning. We introduce an iterative hybrid classical-quantum algorithm, Hamiltonian learning variational quantum eigensolver (HL-VQE), that simultaneously optimizes an effective Hamiltonian, thereby rearranging entanglement into the effective model space, and the associated ground-state wavefunction. Quantum simulations, using classical computers and IBM's superconducting-qubit quantum computers, are performed to demonstrate the HL-VQE algorithm, in the context of the Lipkin-Meshkov-Glick (LMG) model of interacting fermions, where the Hamiltonian transformation corresponds to an orbital rotation. We use a mapping where the number of qubits scales with the $\log$ of the size of the effective model space, rather than the particle number. HL-VQE is found to provide an exponential improvement in LMG-model calculations of the ground-state energy and wavefunction, compared to naive truncations without Hamiltonian learning, throughout a significant fraction of the Hilbert space. In the context of EFT, this corresponds to counterterms scaling exponentially with the cut-off as opposed to power law. Implementations on IBM's QExperience quantum computers and simulators for 1- and 2-qubit effective model spaces are shown to provide accurate and precise results, reproducing classical predictions. For a range of parameters defining the LMG model, the HL-VQE algorithm is found to have better scaling of quantum resources requirements than previously explored algorithms. In particular, the HL-VQE scales efficiently over a large fraction of the model space, in contrast to VQE alone. This work constitutes a step in the development of entanglement-driven quantum algorithms for descriptions of nuclear many-body systems. This, in part, leverages the potential of noisy intermediate-scale quantum (NISQ) devices. The exponential scaling of counterterms observed in this study suggests the possibility of more general applicability to other non-perturbative EFTs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Classical and quantum evolution in a simple coherent neutrino problem

The extraordinary neutrino flux produced in extreme astrophysical environments like the early Universe, core-collapse supernovae and neutron star mergers may produce coherent quantum neutrino oscillations on macroscopic length scales. The Hamiltonian describing this evolution can be mapped into quantum spin models with all-to-all couplings arising from neutrino-neutrino forward scattering. To date many studies of these oscillations have been performed in a mean-field limit where the neutrinos time evolve in a product state. In this paper we examine a simple two-beam model evolving from an initial product state and compare the mean-field and many-body evolution. The symmetries in this model allow us to solve the real-time evolution for the quantum many-body system for hundreds or thousands of spins, far beyond what would be possible in a more general case with an exponential number (2 N ) of quantum states. We compare mean-field and many-body solutions for different initial product states and ratios of one- and two-body couplings, and find that in all cases in the limit of infinite spins the mean-field (product state) and many-body solutions coincide for simple observables. This agreement can be understood as a consequence of the fact that the typical initial condition represents a very local but dense distribution about a mean energy in the spectrum of the Hamiltonian. We explore quantum information measures like entanglement entropy and purity of the many-body solutions, finding intriguing relationships between the quantum information measures and the dynamical behavior of simple physical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Catalytic enhancement in the performance of the microscopic two-stroke heat engine

Here we consider a model of heat engine operating in the microscopic regime: the two-stroke engine. It produces work and exchanges heat in two discrete strokes that are separated in time. The working body of the engine consists of two d-level systems initialized in thermal states at two distinct temperatures. Additionally, an auxiliary nonequilibrium system called catalyst may be incorporated with the working body of the engine, provided the state of the catalyst remains unchanged after the completion of a thermodynamic cycle. This ensures that the work produced by the engine arises solely from the temperature difference. Upon establishing the rigorous thermodynamic framework, we characterize twofold improvement stemming from the inclusion of a catalyst. Firstly, we prove that in the noncatalytic scenario, the optimal efficiency of the two-stroke heat engine with a working body composed of two-level systems is given by the Otto efficiency, which can be surpassed by incorporating a catalyst with the working body. Secondly, we show that incorporating a catalyst allows the engine to operate in frequency and temperature regimes that are not accessible for noncatalytic two-stroke engines. We conclude with a general conjecture about the advantage brought by a catalyst: including the catalyst with the working body always allows to improve efficiency over the noncatalytic scenario for any microscopic two-stroke heat engines. We prove this conjecture for two-stroke engines where the working body is composed of two d-level systems initialized in thermal states at two distinct temperatures, as long as the final joint state leading to optimal efficiency in the noncatalytic scenario is not a product state, or at least one of the d-level system is not thermal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

MoorDyn V2: New Capabilities in Mooring System Components and Load Cases

MoorDyn, an open-source mooring dynamics model, is being expanded with capabilities for additional mooring system features and load cases. As floating wind turbine technology matures, mooring systems are becoming more sophisticated and more complex scenarios need to be considered in the design process. Mooring systems may have synthetic line materials, ballast/buoyancy bodies along the lines, or interconnections between platforms. Failure modes may involve multiple cascading line failures that depend on mooring system dynamics. Features recently added to MoorDyn aim to address these emerging needs. MoorDyn’s linear elasticity model has been supplemented to support user-defined stress-strain curves, which can be adjusted to represent synthetic mooring materials. Rigid six-degree-of-freedom bodies in the mooring system can now be modeled using two new model objects. “Rod” objects provide an option for rigid cylindrical bodies. They use the existing Morison equation-based hydrodynamics model and can be connected to mooring lines at either end. “Body” objects provide a generic six-degree-of-freedom rigid-body representation based on a lumped-parameter model of translational and rotational properties. Rod objects can be added to Body objects and mooring lines can be attached at any location, allowing a wide variety of submerged structures to be integrated into the mooring system. Lastly, a means of dynamically simulating mooring line failures has been implemented. These new features, currently in the C++ version of MoorDyn, are described and then demonstrated on a two-turbine shared-mooring array. A qualitative view of the results suggests the new features are functioning as expected.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2020

Materials Data on Rb3Hg20 by Materials Project

Rb3Hg20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Hg atoms. All Rb–Hg bond lengths are 4.09 Å. There are nineteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.36 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.36 Å. In the seventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the ninth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. Both Hg–Hg bond lengths are 3.20 Å. In the twelfth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fifteenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the sixteenth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. The Hg–Hg bond length is 3.07 Å. In the seventeenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKNa2Li12(SiO4)4 by Materials Project

CsKNa2Li12(SiO4)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.12 Å. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.88 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.75 Å) Na–O bond lengths. There are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, four Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Na1+, three Li1+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Si octahedra. The corner-sharing octahedral tilt angles are 66°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11Si5 by Materials Project

Fe11Si5 is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe and five Si atoms. All Fe–Fe bond lengths are 2.42 Å. There are a spread of Fe–Si bond distances ranging from 2.39–2.44 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six Si atoms. All Fe–Si bond lengths are 2.79 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. All Si–Fe bond lengths are 2.79 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Nd2O7 by Materials Project

Nd2Ce2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.45 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one CeO7 hexagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.47 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.42 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.56 Å. There are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.54 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.67 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.57 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.54 Å. In the eighth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with four OCeNd3 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the seventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe3Nd tetrahedra. In the ninth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCe3Nd tetrahedra. In the tenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the eleventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Nd tetrahedra. In the twelfth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe2Nd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with three OCe3Nd tetrahedra. In the twenty-third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form distorted OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ce4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with four OCe2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Hf19O44 by Materials Project

Ca6Hf19O44 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. There are eleven inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, edges with two HfO6 octahedra, and edges with three HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Hf–O bond distances ranging from 2.04–2.37 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fourth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OHf4 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 trigonal pyramids that share corners with eight OCa2Hf2 tetrahedra, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form OCa2Hf2 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 tetrahedra that share corners with nine OCa2Hf2 tetrahedra, a cornercorner with one OCaHf3 trigonal pyramid, and edges with three OCa2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form distorted OCa2Hf2 tetrahedra that share corners with seven OCa2Hf2 tetrahedra, corners with three equivalent OCaHf3 trigonal pyramids, edges with two OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3U2O10 by Materials Project

U2La3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.43 Å. In the second U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.44 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.57 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form distorted OLaU3 tetrahedra that share corners with sixteen OLa3U tetrahedra and edges with six OLaU3 tetrahedra. In the second O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form distorted OLa3U tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra. In the third O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form distorted OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the seventh O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaU3 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the ninth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U+5.50+ and two La3+ atoms to form OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9DyO20 by Materials Project

DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCe9O20 by Materials Project

YbCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight O atoms. All Yb–O bond lengths are 2.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OYbCe3 tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the ninth O site, O is bonded to one Yb and three Ce atoms to form a mixture of edge and corner-sharing OYbCe3 tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPb8F19 by Materials Project

NdPb8F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.34–2.80 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.66 Å. In the seventh Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.59 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to four Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the thirteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiP3 by Materials Project

Li5TiP3 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.46–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.50–2.61 Å. In the eighth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent TiP4 tetrahedra, and edges with four LiP4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.59 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three TiP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one TiP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.69 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. In the second Ti4+ site, Ti4+ is bonded to four P3- atoms to form TiP4 tetrahedra that share corners with two equivalent TiP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Ti–P bond lengths. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two Ti4+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fourth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the fifth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom. In the sixth P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ti4+ atom.

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