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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Pressure-tuned plethora of ferroelectric phases in CuInP 2 S 6

Layered chalcogenides like CuInP 2 S 6 are room temperature ferroelectrics. Modest compression even increases the electric polarization, raising questions about the origin of this unusual trend and other properties under pressure. In this work, we combine synchrotron-based infrared and Raman scattering spectroscopies, x-ray diffraction, and resistivity measurements with first-principles calculations of the lattice dynamics and energy landscape to unravel the influence of pressure on symmetry, polarization, and metallicity. We uncover a remarkable series of phase transitions across a series of polar space groups: monoclinic Cc → trigonal P31c (prismatic sulfur) → P31c (octahedral sulfur). True metallicity develops above 63 GPa, significantly higher than in related MPS 3 materials (M = Mn, Co, Fe, Ni), offering a picture of competing states of matter that is different than previously supposed. Detailed examination of pressure trends within the Cc phase also reveals phonon lifetime changes and streaking of satellite x-ray peaks that correlate with the maximum polarization. We discuss these tendencies in terms of Cu + ion migration, phase formation, and the overall energy landscape. Our findings place the high pressure behavior of CuInP 2 S 6 on a firm foundation and pave the way for the development of structure-property relations in this family of complex chalcogenides.

ferroelectric phases↗
DOE OSTI2025

An Open Benchmark of One Million High-Fidelity Cislunar Trajectories

Cislunar space spans from geosynchronous altitudes to beyond the Moon and will underpin future exploration, science, and security operations. We describe and release an open dataset of one million numerically propagated cislunar trajectories generated with the open-source Space Situational Awareness Python package (SSAPy). The model includes high-degree Earth/Moon gravity, solar gravity, and Earth/Sun radiation pressure; other planetary gravities are omitted by design for computational efficiency. Initial conditions uniformly sample commonly used osculating-element ranges, and each trajectory is propagated for up to six years under a single, fixed start epoch. The dataset is intended as a reusable benchmark for method development (e.g., space domain awareness, navigation, and machine-learning pipelines), a reference library for statistical studies of orbit families, and a starting point for community-driven extensions (e.g., alternative epochs). We report empirically observed stability trends (e.g., a band near ~5 GEO and persistence of some co-orbital classes including L4/L5 librators) as dataset descriptors rather than new dynamical results. The chief contribution is the scale, fidelity, organization (CSV/HDF5 with full state time series and metadata), and open availability, which together lower the barrier to comparative and data-driven studies in the cislunar regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Transcritical diffuse-interface hydrodynamics of propellants in high-pressure combustors of chemical propulsion systems

Rocket engines and high-power new generations of gas-turbine jet engines and diesel engines oftentimes involve the injection of one or more reactants at subcritical temperatures into combustor environments at high pressures, and more particularly at pressures higher than those corresponding to the critical points of the individual components of the mixture, which typically range from 13 to 50 bars for most propellants. This class of trajectories in the thermodynamic space has been traditionally referred to as transcritical. However, the fundamental understanding of fuel atomization, vaporization, mixing, and combustion processes at such high pressures remains elusive. In particular, whereas fuel sprays are relatively well characterized at normal pressures, analyses of dispersion of fuel in high-pressure combustors are hindered by the limited experimental diagnostics and theoretical formulations available. The description of the thermodynamics of hydrocarbon-fueled mixtures employed in chemical propulsion systems is complex and involves mixing-induced phenomena, including an elevation of the critical point whereby the coexistence region of the mixture extends up to pressures much larger than the critical pressures of the individual components. As a result, interfaces subject to surface-tension forces may persist in multicomponent systems despite the high pressures, and may give rise to unexpected spray-like atomization dynamics that are otherwise absent in monocomponent systems above their critical point. In this article, the current understanding of this phenomenon is reviewed within the context of propulsion systems fueled by heavy hydrocarbons. Emphasis is made on analytical descriptions at mesoscopic scales of interest for computational fluid dynamics. In particular, a set of modifications of the constitutive laws in the Navier–Stokes equations for multicomponent flows, supplemented with a high-pressure equation of state and appropriate redefinitions of the thermodynamic potentials, are introduced in this work based on an extended version of the diffuse-interface theory of van der Waals. The resulting formulation involves revisited forms of the stress tensor and transport fluxes of heat and species, and enables a description of the mesoscopic volumetric effects induced by transcritical interfaces consistently with the thermodynamic phase diagram of the mixture at high pressures. Additionally, applications of the theory are illustrated in canonical problems, including dodecane/nitrogen transcritical interfaces in non-isothermal systems. The results indicate that a transcritical interface is formed between the propellant streams that persists downstream of the injection orifice over distances of the same order as the characteristic thermal-entrance length of the fuel stream. The transcritical interface vanishes at an edge that gives rise to a fully supercritical mixing layer.

02 PETROLEUM↗
DOE OSTI2025

Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure

Radial X-ray diffraction (R-XRD) was performed in situ using a Panoramic Diamond Anvil Cell on the refractory high entropy alloy MoNbTaVW. The lattice parameters were determined through a Le Bail fit using a body centered cubic (BCC) lattice of symmetry $Im$$\overline{3}$$m$ (international space group number 229). Upper and lower bounds to the shear strength were determined up to 80 GPa nonhydrostatically using copper as a pressure standard. The equation of state was derived at the magic angle ψ = 54.7° and yielded a bulk modulus of K 0 = 220.8 ± 1.65 GPa. The experimental lattice parameters and bulk modulus match closely with corresponding density functional theory (DFT) calculations. The BCC phase remains stable up to the highest pressure of 80 GPa studied and is shown to be elastically anisotropic. The shear strength was found to saturate around 70 GPa with a value of τ = 1.75 GPa, and the shear moduli are presented in different limits of iso-strain and iso-stress.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Observation of a Large Magnetic Anisotropy and a Field-Induced Magnetic State in SrCo(VO 4 )(OH): A Structure with a Quasi One-Dimensional Magnetic Chain

A new member of the descloizite family, a cobalt vanadate, SrCo(VO 4 )(OH), has been synthesized as large single crystals using high-temperature and high-pressure hydrothermal methods. SrCo(VO 4 )(OH) crystallizes in the orthorhombic crystal system in space group P 2 1 2 1 2 1 with the following unit cell parameters: a = 6.0157(2) Å, b = 7.645(2) Å, c = 9.291(3) Å, V = 427.29(2) Å 3 , and Z = 4. It contains one-dimensional Co–O–Co chains of edge-sharing CoO 6 octahedra along the a -axis connected to each other via VO 4 tetrahedra along the b -axis forming a three-dimensional structure. The magnetic susceptibility of SrCo(VO 4 )(OH) indicates an antiferromagnetic transition at 10 K as well as unusually large spin orbit coupling. Single-crystal magnetic measurements in all three main crystallographic directions displayed a significant anisotropy in both temperature- and field-dependent data. Single-crystal neutron diffraction at 4 K was used to characterize the magnetically ordered state. The Co 2+ magnetic spins are arranged in a staggered configuration along the chain direction, with a canting angle that follows the tipping of the CoO 6 octahedra. The net magnetization along the chain direction, resulting in ferromagnetic coupling of the a -axis spin components in each chain, is compensated by an antiferromagnetic interaction between nearest neighbor chains. A metamagnetic transition appears in the isothermal magnetization data at 2 K along the chain direction, which seems to correspond to a co-alignment of the spin directions of the nearest neighbor chain. We propose a phenomenological spin Hamiltonian that describes the canted spin configuration of the ground state and the metamagnetic transition in SrCo(VO 4 )(OH).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Topological Hall effect in CeAlGe

The Weyl semimetal CeAlGe is a promising material to study nontrivial topologies in real and momentum space due to the presence of a topological magnetic phase. Our results at ambient pressure show that the electronic properties of CeAlGe are extremely sensitive to small stoichiometric variations. In particular, the topological Hall effect (THE) present in CeAlGe is absent in some samples of almost identical chemical composition. The application of external pressure favors the antiferromagnetic ground state. It also induces a THE where it was not visible at ambient pressure. Furthermore, a small pressure is sufficient to drive the single region of the THE in magnetic fields into two different ones. Our results reveal an extreme sensitivity of the electronic properties of CeAlGe to tiny changes in its chemical composition, leading to a high tunability by external stimuli. We can relate this sensitivity to a shift in the Fermi level and to domain walls.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dynamic structural and microstructural responses of a metal–organic framework type material to carbon dioxide under dual gas flow and supercritical conditions

The structural and microstructural responses of a model metal–organic framework material, Ni(3-methyl-4,4'-bipyridine)[Ni(CN) 4 ] (Ni-BpyMe or PICNIC-21), to CO 2 adsorption and desorption are reported for in situ small-angle X-ray scattering and X-ray diffraction measurements under different gas pressure conditions for two technologically important cases. These conditions are single or dual gas flow (CO 2 with N 2 , CH 4 or H 2 at sub-critical CO 2 partial pressures and ambient temperatures) and supercritical CO 2 (with static pressures and temperatures adjusted to explore the gas, liquid and supercritical fluid regimes on the CO 2 phase diagram). The experimental results are compared with density functional theory calculations that seek to predict where CO 2 and other gas molecules are accommodated within the sorbent structure as a function of gas pressure conditions, and hence the degree of swelling and contraction in the associated structure spacings and void spaces. Furthermore, these predictions illustrate the insights that can be gained concerning how such sorbents can be designed or modified to optimize the desired gas sorption properties relevant to enhanced gas recovery or to addressing carbon dioxide reduction through carbon mitigation, or even direct air capture of CO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaTh2O6 by Materials Project

K3NaTh2O6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.70 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of K–O bond distances ranging from 2.76–2.97 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are four shorter (2.64 Å) and two longer (2.65 Å) Na–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Th–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5OsO6 by Materials Project

Na5OsO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.31 Å) and two longer (2.80 Å) Na–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.90 Å) and four longer (1.94 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted corner and edge-sharing ONa5Os octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3NbO4 by Materials Project

Na3NbO4 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four NbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.33 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three NbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Nb–O bond distances ranging from 1.91–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and three Nb5+ atoms to form distorted ONa3Nb3 octahedra that share a cornercorner with one ONa3Nb3 octahedra and edges with three ONa5Nb octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsCl5 by Materials Project

AsCl5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two AsCl5 clusters. As5+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.17–2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CeO3 by Materials Project

Na2CeO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.27–2.52 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ce–O bond distances ranging from 2.21–2.38 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ce–O bond distances ranging from 2.08–2.47 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ce–O bond distances ranging from 2.26–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ce4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the third O2- site, O2- is bonded to three Na1+ and three Ce4+ atoms to form a mixture of edge and corner-sharing ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with four ONa3Ce3 octahedra and edges with eight ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with eight ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with nine ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the ninth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TbO3 by Materials Project

K2TbO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.02 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with two equivalent KO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All K–O bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four TbO6 octahedra, edges with two equivalent KO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.30 Å) and four longer (2.31 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Tb–O bond lengths are 2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LiMn5O9 by Materials Project

Na3LiMn5O9 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.34 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.52 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.96–2.51 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the second O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Li1+, and two Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the seventh O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PrO3 by Materials Project

Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CoO3 by Materials Project

Na2CoO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (2.24 Å) and four longer (2.48 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co4+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5ReO6 by Materials Project

Na5ReO6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ReO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.32 Å) and two longer (2.80 Å) Na–O bond lengths. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.91 Å) and four longer (1.93 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Re7+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Re7+ atom to form a mixture of distorted corner and edge-sharing ONa5Re octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2SBrNO by Materials Project

C2NH8SOBr is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules and eight hydrobromic acid molecules.

36 MATERIALS SCIENCE↗