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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2Te5O13 by Materials Project

Ho2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ho2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.81 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.64 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.54 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. In the fifth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.15 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

$\phi$-sensitivity is the change in ignition delay time (IDT) with respect to the fuel-to-air equivalence ratio ($\phi$). High $\phi$-sensitivity is a desirable fuel property for applications in advanced compression ignition and multi-mode engine designs. Understanding how $\phi$-sensitivity depends on chemical structure is essential for selecting promising biofuels from the ever-growing list of proposed candidates. Here, we investigate the effect of chemical structure on $\phi$-sensitivity with experiment, simulation, and theory. Experimental Advanced Fuel Ignition Delay Analyzer (AFIDA) measurements for 2,4-dimethylpentane and diisopropyl ether provide evidence that branching and functional groups strongly impact $\phi$-sensitivity. Further insights into this dependence are obtained with 0-D kinetic simulations with existing mechanisms for n-pentane, diethyl ether, 3-pentanone, n-heptane, 2-methylhexane, 2,4-dimethylpentane, and 2,2,3-trimethylbutane. Quantum mechanical (QM) G4 calculations of low-temperature reactions help explain the observed experimental and simulation trends. Specifically, these QM calculations provide theoretical estimates of the ketohydroperoxide (KHP) dissociation rates, the HO 2 formation rates from peroxy radical (ROO), and the “cross-over” temperatures, i.e., the temperature at which ROO dissociation is favored compared to hydroperoxyl radical (QOOH) formation. Each of these reaction rates is compared to the n-alkane reference point to determine the impact of branching and different functional groups. Although kinetic mechanisms typically assume that KHP dissociation rates are invariant of chemical environment, our QM results suggest that this rate can span a range of roughly two orders of magnitude. We also discuss the importance of including the peroxy-hydroperoxy (OO-OOH) hydrogen transfer reaction for branched ethers. Finally, the insights gained assist in proposing a highly $\phi$-sensitive compound, namely, isopropyl propyl ether.

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

Magnetic functionalization and catalytic behavior of magnetic nanoparticles during laser photochemical graphitization of polyimide

We report laser-assisted photochemical graphitization of polyimides (PIs) into functional magnetic nanocomposites using laser irradiation of PI in the presence of magnetite nanoparticles (MNPs). PI Kapton sheets covered with MNP were photochemically treated under ambient conditions using a picosecond pulsed laser (1064 nm) to obtain an electrically conductive material. Scanning electron microscopy of the treated material revealed a layered magnetic nanoparticle/graphite (MNP/graphite) nanocomposite structure. Four probe conductivity measurements indicated that the nanocomposite has an electrical conductivity of 1550 ± 60 S/m. Superconducting quantum interference device magnetometer-based magnetic characterization of the treated material revealed an anisotropic ferromagnetic response in the MNP/graphite nanocomposite compared to the isotropic response of MNP. Raman spectroscopy of the MNP/graphite nanocomposite revealed a fourfold improvement in graphitization, suppression in disorder, and decreased nitrogenous impurities compared to the graphitic material obtained from laser treatment of just PI sheets. X-ray photoelectron spectroscopy, x-ray diffraction, and energy-dispersive x-ray spectroscopy were used to delineate the phase transformations of MNP during the formation of MNP/graphite nanocomposite. Post-mortem characterization indicates a possible photocatalytic effect of MNP during MNP/graphite nanocomposite formation. Under laser irradiation, MNP transformed from the initial Fe 3 O 4 phase to γ-Fe 2 O 3 and Fe 5 C 2 phases and acted as nucleation spots to catalyze the graphitization process of PI.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgSe4 by Materials Project

MgHo2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four HoSe6 octahedra, edges with four HoSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.67–2.76 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six HoSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four HoSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ho–Se bond distances ranging from 2.76–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SeHo2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Ho3+ atoms to form SeHo3Mg2 square pyramids that share corners with two equivalent SeHo2Mg3 square pyramids and edges with five SeHo3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHo(MoO4)2 by Materials Project

RbHo(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.08 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local ordering in disordered Nd x Zr 1-x O 2-0.5x pyrochlore as observed using neutron total scattering

Pyrochlore complex oxides (A 2 B 2 O 7 ) are an important class of fluorite-derivative ceramics with exceptional chemical and structural versatility which make them ideal model systems for studying disordering mechanisms over a range of spatial scales. Here, neutron total scattering methods were used to analyze the structural behavior in the non-stoichiometric series Nd x Zr 1-x O 2-0.5x (0.5 ≤ x ≤ 0.23) as a function of Nd content, x. Characterization of the structure functions using Rietveld refinement and the pair distribution functions with small-box refinement reveal complex disordering pathways; the average, long-range phase changes over a very narrow compositional range from pyrochlore ($Fd\bar{3}m$) to defect fluorite ($Fm\bar{3}m$) through full randomization of the cation and anion sublattices at x ~ 0.31, while the local, short-range structure continuously adopts a weberite-type atomic arrangement (C222 1 ). Comparison to a previously studied Ho 2 Ti 2-x Zr x O 7 solid solution series reveals how changes in chemical composition and stoichiometry modify defect formation and determine how disordering progresses across different length scales in pyrochlore oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamically tunable multicolor emissions from zero-dimensional Cs 3 LnCl 6 (Ln: europium and terbium) nanocrystals with wide color gamut

This study demonstrates dynamically tunable multicolor emissions from a single component, zero-dimensional (0-D) cesium europium chloride (Cs 3 EuCl 6 ) and cesium terbium chloride (Cs 3 TbCl 6 ) nanocrystals (NCs). Highly uniform colloidal Cs 3 EuCl 6 and Cs 3 TbCl 6 NCs are synthesized via the heating-up method. Excitation-wavelength-dependent multicolor emissions from Cs 3 EuCl 6 and Cs 3 TbCl 6 NCs are observed. Under excitation of 330–400 nm, both NCs exhibit blue photoluminescence (PL). Under wavelengths shorter than 330 nm, characteristic red and green emissions are observed from Cs 3 EuCl 6 and Cs 3 TbCl 6 , respectively, owing to the atomic emissions from the f-orbitals in trivalent europium (Eu 3+ ) and terbium (Tb 3+ ) ions. Cs 3 EuCl 6 and Cs 3 TbCl 6 NCs exhibit broadband excitation spectra and enhanced absorption properties. Particularly, Cs 3 EuCl 6 NCs exhibit a very narrow full-width at half-maximum in both blue and red PL and no overlap between the two spectra. Further, the photophysical properties of these NCs are further investigated to understand the multicolor PL origins by time-resolved and temperature-dependent PL measurements. Finally, the potential applications of Cs 3 EuCl 6 and Cs 3 TbCl 6 NCs as anti-counterfeiting inks for high-level security are demonstrated. Given their broadband excitation with enhanced absorption properties and dynamically tunable colors with a wide color gamut, Cs 3 EuCl 6 and Cs 3 TbCl 6 NCs have great potential as novel multicolor NC emitters for many emerging applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Effect of 3D-printed surface textures on wear mechanism in 3-body abrasion of soil

This study systematically investigates the enhancement of wear resistance in 3D printed surface textures through both experimental and theoretical approaches. Three distinct surface morphologies (Smooth Surface, Surface with uniformly distributed Pits, and Surface with uniformly distributed Bumps) were fabricated using High-Impact Polystyrene, where the meso-scale textures were precisely controlled through the 3D printing process. Wear behavior was evaluated using a 3-body wear tester in an abrasive particle environment, analyzing the influence of surface textures under various operating conditions. Systematic wear tests revealed that optimally designed surface textures achieved a remarkable 77 % reduction in wear compared to the worst-performing sample. The wear mechanisms were comprehensively characterized through weight loss measurements, Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS) analyses, elucidating the surface morphology changes and their interaction with wear particles. Notably, the study identified how the geometric characteristics of surface textures influence the movement of wear particles and the distribution of contact stresses. Discrete element method simulations corroborated the experimental findings, providing theoretical validation for the enhanced wear resistance of the optimal structure. The high correlation between simulated wear patterns and experimental results validates the reliability of the proposed design methodology. In conclusion, these results demonstrate that 3D printed surface texturing offers a cost-effective and scalable approach to significantly improve wear resistance in engineering applications, presenting a practical alternative to conventional, high-cost surface engineering methods.

3-body abrasion↗
DOE OSTI2020

Materials Data on BaHoFe4O7 by Materials Project

BaHoFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.17 Å) Ba–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Ho–O bond lengths are 2.28 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ho3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ho3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Diol-enhanced natural deep eutectic solvents for efficient poplar pretreatment

Natural deep eutectic solvents (NDESs) are promising biomass pretreatment media, but their industrial application is often hindered by high viscosity. To address this limitation, diol-enhanced ternary DESs (TDESs) were prepared by incorporating 1,4-butanediol (1,4-BDO) or ethylene glycol (EG) into a choline chloride (ChCl) and 3,4-dihydroxybenzoic acid (DHBA) system. The applied TDESs maintained a liquid state at room temperature and had significantly reduced viscosity compared to the binary DES (BDES). In addition, the applied diols increased lignin solubility and suppressed lignin condensation by intercepting reactive carbocation intermediates. As a result, the recovered lignins from diol-induced TDES pretreatments showed better preservation of β-O-4 linkages and reduced condensation, improving their potential for downstream valorization. The diol-assisted DES systems showed a synergistic effect from the reduced viscosity, enhanced lignin solubility, and suppression of unwanted condensation, resulting in more effective biomass pretreatment performance, including the enhanced delignification and higher enzymatic digestibility compared to BDES. The 1,4-BDO-enhanced DES was also successfully applied to DHBA-enriched transgenic poplar, highlighting its potential for the processing of engineered biomass feedstocks.

3,4-dihydroxybenzoic acid↗
DOE OSTI2023

A microCT-based platform to quantify drug targeting

Abstract Background Heterotopic ossification (HO) is a frequent and debilitating complication of traumatic musculoskeletal injuries and orthopedic procedures. Prophylactic dosing of botulinum toxin type A (BTxA) holds potential as a novel treatment option if accurately distributed throughout soft-tissue volumes where protection is clinically desired. We developed a high-resolution, microcomputed tomography (microCT)-based imaging strategy to assess drug distribution and validated this platform by quantifying distribution achieved via a prototype delivery system versus a single-bolus injection. Methods We injected an iodine-containing contrast agent (iodixanol 320 mg I/mL) into dissected rabbit musculature followed by microCT imaging and analysis. To contrast the performance of distributed versus bolus injections, a three-dimensional (3D) 64-cm 3 -printed soft-tissue holder was developed. A centered 2-cm 3 volume of interest (VOI) was targeted with a single-bolus injection or an equal volume distributed injection delivered via a 3D-printed prototype. VOI drug coverage was quantified as a percentage of the VOI volume that was < 1.0 mm from the injected fluid. Results The microCT-based approach enabled high-resolution quantification of injection distribution within soft tissue. The distributed dosing prototype provided significantly greater tissue coverage of the targeted VOI (72 ± 3%, mean ± standard deviation) when compared to an equal volume bolus dose (43 ± 5%, p = 0.031) while also enhancing the precision of injection targeting. Conclusions A microCT-based imaging technique precisely quantifies drug distribution within a soft-tissue VOI, providing a path to overcome a barrier for clinical translation of prophylactic inhibition of HO by BTxA. Relevance statement This platform will facilitate rapid optimization of injection parameters for clinical devices used to effectively and safely inhibit the formation of heterotopic ossification. Key points • MicroCT provides high-resolution quantification of soft-tissue drug distribution. • Distributed dosing is required to maximize soft-tissue drug coverage. • Imaging platform will enable rapid screening of 3D-printed drug distribution prototypes. Graphical Abstract

Ausk, Brandon J. (ORCID:0000000335338303)↗
DOE OSTI2022

Ferric chloride aided peracetic acid pretreatment for effective utilization of sugarcane bagasse

The synergetic impacts of ferric chloride aided peracetic acid (FPA) pretreatment were investigated to enhance the total biomass utilization through effective cellulose conversion and high-quality lignin production. The sugarcane bagasse pretreatment with 2% peracetic acid (PAA) and 0.1 mol/L ferric chloride (FeCl 3 ) effectively removed 57.3% of lignin and 72.2% of xylan while preserving ~ 97% of cellulose from sugarcane bagasse under mild temperature (90 °C). The FPA pretreated sugarcane bagasse was effectively hydrolyzed with a glucose yield of 313.0 mg/g-biomass, which was 4.5 times higher than the yield of untreated biomass (69.75 mg/g-biomass) and 1.6 and 3.6 times higher than that of individual PAA and FeCl 3 pretreated sugarcane bagasse, respectively. The regenerated lignin (FPA lignin) showed great potential for further valorization by preserving the major interunit linkage (up to 86% of β-O-4) without significant carbohydrate contamination and lignin condensation due to its mild reaction conditions. In this paper, the combination of PAA and FeCl 3 synergistically enhanced the pretreatment efficiency on sugarcane bagasse and resulted in high fermentable sugar and high-quality lignin production.

09 BIOMASS FUELS↗
DOE OSTI2026

Lunar accelerometer network gravitational observatory (LANGO)

With ground-based interferometers detecting hundreds of gravitational-wave (GW) events, GW astronomy has continued to blossom. U.S. and European scientists are developing plans to construct third-generation ground-based interferometers. ESA has proceeded through the mission formulation phase of space-based interferometer in a lower-frequency band, 10 –4 –0.1 Hz. Despite all these exciting developments, there is still a missing frequency band, 0.1–10 Hz. This mid-frequency band is rich with interesting astrophysical events. Coalescence and merger of intermediate-mass black holes (IMBHs) will occur in this frequency band. Coalescing stellar-mass BHs will pass through this frequency band days before they reach the frequency band of LIGO and Virgo. Detection of such signals would enable a mid-frequency detector to issue an advance notice to the high-frequency GW detectors, as well as to optical, x-ray and γ-ray telescopes. We propose Lunar Accelerometer Network Gravitational Observatory (LANGO) to detect GWs in this frequency band. In the first phase (LANGO 1), we propose to deploy four ambient-temperature (250 K) accelerometers in the tetrahedral or in a square configuration on the hemisphere facing the Earth. After successful operation at 250 K, LANGO would be upgraded to a cryogenic (4 K) version with over two orders of magnitude increased sensitivity (LANGO 2), with coherent rejection of seismic noise implemented. LANGO is a full-tensor detector, capable of determining the source direction and wave polarization. Each test mass (TM) is suspended as a pendulum with resonance frequency ∼ 0.01 Hz, thus is only weakly coupled to the lunar surface horizontally. LANGO is designed to detect the relative motion of globally separated, nearly free, TMs by using the Moon as a large quiet platform. LANGO 1 and 2 accelerometers aim at sensitivities ⩽ 10 –11 m s –2 Hz –1/2 and ⩽ 10 –13 m s –2 Hz –1/2 in the horizontal axes over the frequency band of 1 mHz–10 Hz, which yield GW sensitivities 1.1 x 10 -21 Hz -1/2 and 3.8 x 10 -24 Hz -1/2 at 1 Hz, respectively. The LANGO accelerometers will be 10 3 –10 5 times more sensitive than Apollo seismometers. With such sensitivity, LANGO will also make great contribution to the advancement of lunar geophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The Effect of Environment on Galaxy Spiral Arms, Bars, Concentration, and Quenching

For a sample of 4378 nearby spiral and S0 galaxies, Yu & Ho used Fourier analysis of Sloan Digital Sky Survey images to show that the strengths of the spiral arms and the pitch angles of the arms are inversely correlated with central concentration. In the current study, we search for trends in the Yu & Ho spiral arm parameters with environment and specific star formation rate (sSFR). When comparing galaxies with similar concentrations, we do not find a significant difference in the arm strengths or pitch angles of spiral galaxies in clusters compared to field galaxies. When differences in concentration are taken into account, we also find no significant difference in the parameter f3 for cluster spirals compared to field spirals, where f3 is the normalized m = 3 Fourier amplitude. When concentration is held fixed, both arm strength and pitch angle are correlated with sSFR, but f3 is not. These relations support the suggestion by Davis et al. of a "fundamental plane" of spiral structure involving pitch angle, bulge stellar mass, and gas surface density. We discuss these results in terms of theories of spiral arm production and quenching in galaxies. To aid comparison with earlier studies based on Galaxy Zoo, we explore how the Yu & Ho parameters relate to similar parameters measured by Galaxy Zoo (i.e., f3 versus the number of arms, pitch angle versus winding parameter, and concentration versus bulge class).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on RbHo(MoO4)2 by Materials Project

RbHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.38 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(MoO4)2 by Materials Project

KHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(MoO4)2 by Materials Project

CsHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.41 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.74 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photoionization energetics and dissociation pathways of hydroperoxyethyl formate produced in the reaction of CH 3 CHOO + formic acid

The bimolecular reaction of Criegee intermediates, zwitterionic carbonyl oxide species produced in alkene ozonolysis, with organic acids leads to formation of functional hydroperoxides implicated in the generation of atmospheric aerosols. This theoretical study using high-level explicitly correlated coupled-cluster theory examines the low energy conformers of hydroperoxyethyl formate [HOOCH(CH 3 )OCHO, HPEF] formed in the bimolecular reaction of CH 3 CHOO, a simple alkyl-substituted Criegee intermediate, with formic acid, and the detection of HPEF via photoionization. Here, the vertical and adiabatic ionization energies of HPEF are computed, along with the pathways for dissociative ionization that produce HO 2 or OCHO fragments with daughter ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗