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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Gapless Criterion for Crystals from Effective Axion Field

Gapless criteria that can efficiently determine whether a crystal is gapless or not are particularly useful for identifying topological semimetals. In this work, we propose a sufficient gapless criterion for three-dimensional noninteracting crystals, based on the simplified expressions for the bulk average value of the static axion field. The brief logic is that two different simplified expressions give the same value in an insulator, and thus the gapless phase can be detected by the mismatch of them. We demonstrate the effectiveness of the gapless criterion in the magnetic systems with space groups 26 and 13, where mirror, glide, and inversion symmetries provide the simplified expressions. In particular, the gapless criterion can identify gapless phases that are missed by the symmetry-representation approach, as illustrated by space group 26. Our proposal serves as a guiding principle for future discovery of topological semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

New Fe 59 Stellar Decay Rate with Implications for the Fe 60 Radioactivity in Massive Stars

The discrepancy between observations from γ-ray astronomy of the 60 Fe/ 26 Al γ-ray flux ratio and recent calculations is an unresolved puzzle in nuclear astrophysics. The stellar β-decay rate of 59 Fe is one of the major nuclear uncertainties impeding us from a precise prediction. The important Gamow-Teller strengths from the low-lying states in 59 Fe to the 59 Co ground state are measured for the first time using the exclusive measurement of the 59 Co(t,3He+γ) 59 Fe charge-exchange reaction. The new stellar decay rate of 59 Fe is a factor of 3.5±1.1 larger than the currently adopted rate at T=1.2 GK. Stellar evolution calculations show that the 60 Fe production yield of an 18 solar mass star is decreased significantly by 40% when using the new rate. Our result eliminates one of the major nuclear uncertainties in the predicted yield of 60 Fe and alleviates the existing discrepancy of the 60 Fe/ 26 Al ratio.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Fabrication of Polymer Membrane-Suspended Microstructures on Printed Circuit Boards

When microelectromechanical systems are manufactured in high densities, the necessary routing layer structures can become complex and thus expensive if executed in silicon technology. If, additionally, the microstructures are also to be fabricated suspended on membranes, complex thinning processes become necessary to form these often rather fragile membranes. Here, a novel fabrication concept is demonstrated that allows for the fabrication of membrane-suspended microstructures using standard microfabrication techniques directly integrated with printed circuit boards (PCB) by laminating polyimide (PI) films over cavities in the PCB. This results in cost-effective routing layer fabrication and direct compatibility with common electronic component standards such as SMT (surface-mount technology) and THT (through-hole technology). To illustrate the capabilities of the fabrication process, we fabricated an array of membrane suspended microheaters. Individual platinum microheater elements are suspended on PI membranes that are 25 μm thick and 500 μm in diameter. The fabricated PCB carries a 10x10 array of suspended microheaters on an area of 26,mm x 26,mm. Here, the characterization of the microheater array shows that a yield of 86% functional microheaters was achieved. An individual microheater shows an almost linear heating characteristic at least up to 200°C demonstrating the viability of the technique for creating functional membrane-suspended microstructures on a PCB. [2021-0226]

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

PiCAM: A Raspberry Pi-based open-source, low-power camera system for monitoring plant phenology in Arctic environments

Time-lapse cameras have been widely used as a tool to monitor the timing of seasonal vegetation growth. These simple, relatively inexpensive systems can provide high-frequency observations of leaf development and demography which are critical data sets needed to characterize plant phenology from species to landscapes. This is important for understanding how plants are responding to global changes, as well as for validating satellite-derived phenology products. However, in remote regions including the high-latitude Arctic, deploying time-lapse cameras could be challenging. The remoteness and lack of widespread power and telecommunications infrastructure limit options for the installation, maintenance and retrieval of data and equipment, and make it difficult for cameras to survive in extreme weather (e.g. long cold winters). To improve our understanding of Arctic phenology, new technologies are required to address these challenges. Here, we present a novel, low-power, compact, lightweight time-lapse camera system, called power-interval camera automation module (PiCAM). The PiCAM was designed with explicit consideration to simplify deployment (i.e. without a need for external power supplies) of camera systems and to address the challenges of camera survival in harsh Arctic environments. In this paper, we describe the design, setup and technical details of the PiCAM and provide a roadmap for how to build and operate these systems. As proof of concept, we deployed 26 PiCAMs at three low-Arctic tundra sites on the Seward Peninsula, Alaska in early August 2021 for characterizing Arctic plant phenology. Of the 26 PiCAMs, 70% remained active at the point of our revisit in late July 2022 despite the extreme winter temperatures they experienced (< –30°C, heavy snow cover). We extracted key plant phenology metrics from the PiCAMs and captured strong differences across key Arctic plant species. We showed that the PiCAM has the potential to be widely used for monitoring plant phenology across the broader Arctic region, addressing the need for ground-based understanding of Arctic phenological diversity to develop knowledge of plant response to climate change and to validate remote sensing products.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Foliar functional traits from imaging spectroscopy across biomes in eastern North America

Summary Foliar functional traits are widely used to characterize leaf and canopy properties that drive ecosystem processes and to infer physiological processes in Earth system models. Imaging spectroscopy provides great potential to map foliar traits to characterize continuous functional variation and diversity, but few studies have demonstrated consistent methods for mapping multiple traits across biomes. With airborne imaging spectroscopy data and field data from 19 sites, we developed trait models using partial least squares regression, and mapped 26 foliar traits in seven NEON (National Ecological Observatory Network) ecoregions (domains) including temperate and subtropical forests and grasslands of eastern North America. Model validation accuracy varied among traits (normalized root mean squared error, 9.1–19.4%; coefficient of determination, 0.28–0.82), with phenolic concentration, leaf mass per area and equivalent water thickness performing best across domains. Across all trait maps, 90% of vegetated pixels had reasonable values for one trait, and 28–81% provided high confidence for multiple traits concurrently. Maps of 26 traits and their uncertainties for eastern US NEON sites are available for download, and are being expanded to the western United States and tundra/boreal zone. These data enable better understanding of trait variations and relationships over large areas, calibration of ecosystem models, and assessment of continental‐scale functional diversity.

Wang, Zhihui↗
DOE OSTI2025

Xylanolytic metabolism is regulated by coordination of transcription factors XynR and XylR in extremely thermophilic Caldicellulosiruptorales

ABSTRACT Global transcription factors (TFs) control metabolic processes in bacteria to efficiently utilize available carbon. The orderCaldicellulosiruptoraleshas drawn interest due to the ability of its members to degrade components of lignocellulosic biomass. Regulatory reconstruction ofAnaerocellum (f. Caldicellulosiruptor) besciiidentified two major global transcription factors for xylan utilization, XynR and XylR, and the corresponding putative transcription factor binding sites. Recombinant versions of XynR (LacI family) and XylR (ROK family) were subjected to fluorescence polarization (FP) and biolayer interferometry (BLI) analysis to confirm the predicted binding sites. Four XynR sites and two XylR sites were validated, accounting for 20 of 26 genes regulated by XynR and six of seven genes regulated by XylR. Bioinformatic analysis of the individual genes controlled by the two regulators showed an inter-dependent scheme for xylan conversion; the transport of xylooligosaccharides (XOS) is dependent on XylR, while enzymes responsible for hydrolysis are controlled by both regulators. For xylose catabolism by the xylose isomerase-xylulose kinase pathway, regulation is also split, with XylR controlling xylose isomerase and XynR controlling xylokinase. The XynR/XylR regulator pair withinA. besciiis conserved in all sequenced species ofCaldicellulosiruptorales, suggesting similarities in regulating linear xylan conversion. In other xylanolytic thermophiles, XylR homologs control xylan degradation, compared to just 6 out of 26 genes forA. bescii. These results show that two separate regulatory schemes (dual repression) are coordinated byA. besciito effectively regulate the hemicellulose inventory and xylan catabolism. IMPORTANCE To take full advantage of extreme thermophiles as platform metabolic engineering microorganisms, the tools for genetic manipulation must be further developed, and strategies that exploit a better understanding of metabolic regulation need to be discerned.Anaerocellum bescii, the most studied of the extremely thermophilic fermentative anaerobic bacteria that can utilize microcrystalline cellulose, can degrade microcrystalline cellulose and hemicellulose and has been metabolically engineered to convert the resulting sugars to products such as ethanol and acetone. For xylan, in particular, two major global transcription factors (TFs), XynR and XylR, play a role in sugar metabolism, although their predicted regulatory interdependence from bioinformatics analysis has not been elucidated experimentally. Here, fluorescence polarization (FP) and biolayer interferometry (BLI) were used to explore this issue to support metabolic engineering efforts aimed at improving carbohydrate processing to industrial chemicals.

Biotechnology & Applied Microbiology↗
DOE OSTI2022

Multiparticle-hole excitations in nuclei near N = Z = 20: $^{41}$K

This experimental study of high-spin structure near the N = Z = 20 region focuses on 41 K and also reports three newly observed γ transitions in 41 Ca from the same reaction. High-spin states were populated using the 26 Mg( 18 O, p2nγ) 41 K and 26 Mg( 18 O, 3nγ) 41 Ca reactions at a beam energy of 50 MeV at the Florida State University John D. Fox Superconducting Linear Accelerator Laboratory, employing the FSU high-purity germanium detector array. The level scheme of 41 K was extended to 12325 keV, possibly up to J π = 25/2 − or 27/2 + , by means of 25 new γ-ray transitions, and that of 41 Ca to 9916 keV. Linear polarization and angular-distribution measurements were used to provide spin and parity information for several states in the 41 K decay scheme. The results are compared with spsdpf cross-shell shell-model calculations using the FSU interaction. Configurations involving zero or one nucleon promoted from the sd to the fp shell reproduce the energies of many known states reasonably well, while multi-particle excitations reveal a more complex interplay of single-particle motion, collective pairing, and deformation, posing an interesting challenge for future theoretical work.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Nucleosynthesis and observation of the heaviest elements

Abstract The rapid neutron capture or ‘ r process’ of nucleosynthesis is believed to be responsible for the production of approximately half the natural abundance of heavy elements found on the periodic table above iron (with proton number $$Z=26$$ Z = 26 ) and all of the heavy elements above bismuth ( $$Z=83$$ Z = 83 ). In the course of creating the actinides and potentially superheavies, the r process must necessarily synthesize superheavy nuclei (those with extreme proton numbers, neutron numbers or both) far from isotopes accessible in the laboratory. Many questions about this process remain unanswered, such as ‘where in nature may this process occur?’ and ‘what are the heaviest species created by this process?’ In this review, we survey at a high level the nuclear properties relevant for the heaviest elements thought to be created in the r process. We provide a synopsis of the production and destruction mechanisms of these heavy species, in particular the actinides and superheavies, and discuss these heavy elements in relation to the astrophysical r process. We review the observational evidence of actinides found in the Solar system and in metal-poor stars and comment on the prospective of observing heavy-element production in explosive astrophysical events. Finally, we discuss the possibility that future observations and laboratory experiments will provide new information in understanding the production of the heaviest elements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Comparison of optical potential for nucleons and $\varDelta $ resonances

Precise modeling of neutrino interactions on nuclear targets is essential for neutrino oscillations experiments. The modeling of the energy of final state particles in quasielastic (QE) scattering and resonance production on bound nucleons requires knowledge of both the removal energy of the initial state bound nucleon as well as the average Coulomb and nuclear optical potentials for final state leptons and hadrons. We extract the average values of the real part of the nuclear optical potential for final state nucleons ( $U_{opt}^{QE}$ U opt QE ) as a function of the nucleon kinetic energy from inclusive electron scattering data on nuclear targets ( $_\mathbf{6 }^\mathbf{12 }{} \mathbf{C} $ 6 12 C + $_\mathbf{8 }^\mathbf{16 }{} \mathbf{O} $ 8 16 O , $_\mathbf{20 }^\mathbf{40 }{} \mathbf{Ca} $ 20 40 Ca + $_\mathbf{18 }^\mathbf{40 }{} \mathbf{Ar} $ 18 40 Ar , $_\mathbf{3 }^\mathbf{6 }{} \mathbf{Li} $ 3 6 Li , $_\mathbf{18 }^\mathbf{27 }{} \mathbf{Al} $ 18 27 Al , $_\mathbf{26 }^\mathbf{56 }{} \mathbf{Fe} $ 26 56 Fe , $_\mathbf{82 }^\mathbf{208 }{} \mathbf{Pb} $ 82 208 Pb ) in the QE region and compare to calculations. We also extract values of the average of the real part of the nuclear optical potential for a $\varDelta (1232)$ Δ ( 1232 ) resonance in the final state ( $U^\varDelta _{opt}$ U opt Δ ) within the impulse approximation. We find that $U^\varDelta _{opt}$ U opt Δ is more negative than $U_{opt}^{QE}$ U opt QE with $U^\varDelta _{opt}\approx $ U opt Δ ≈ 1.5 $U_{opt}^{QE}$ U opt QE for $_\mathbf{6 }^\mathbf{12 }{} \mathbf{C} $ 6 12 C .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Exploration of Factors That Influence Willingness to Consider Pooled Rideshare

Ridesharing has become an increasingly prevalent form of transportation. Although transportation network companies such as Uber and Lyft initially started as a personal rideshare service where individuals ride alone or with people they know, rideshare services have been expanded to pooled rideshare—a dynamic rideshare system where an individual rides with passengers they do not know. Despite the growth in rideshare services worldwide, the use of pooled rideshare in the U.S.A. is relatively low compared to other forms of transportation. A national U.S. survey (N = 5385) was conducted to investigate reasons why individuals are willing or unwilling to consider pooled rideshare. Exploratory and confirmatory factor analyses were performed, where the exploratory factor analysis suggests five factors, specifically,service experience,time/cost,traffic/environment,privacy, andsafety. Model fit indices of the confirmatory factor analysis verified that these five factors can represent the factors behind riders’ willingness to consider pooled rideshare. Furthermore, a binomial logistic regression was conducted to explore how the five factors influence riders’ willingness to consider pooled rideshare. The three factors that influence riders’ willingness to consider pooled rideshare wereservice experience(B = 1.05),traffic/environment(B = .38), andtime/cost(B = .26), while a lack ofprivacy(B = −1.46) can be a deterrent for pooled rideshare.Safetyis important for those who are both willing and unwilling to consider the use of pooled rideshare. Understanding these factors is important for the future of pooled rideshare services in the U.S.A.

Engineering↗
DOE OSTI2023

Supranutrition of microalgal docosahexaenoic acid and calcidiol improved growth performance, tissue lipid profiles, and tibia characteristics of broiler chickens

Abstract Background Docosahexaenoic acid (DHA) and calcidiol could be enriched in chicken for improving public nutrition and health. It remains unclear if supranutritional levels of DHA and calcidiol impair growth performance or metabolism of broiler chickens. This study was to determine singular and combined effects of high levels of supplemental DHA-rich microalgal biomass or oil and calcidiol on growth performance, concentrations of triglycerides, cholesterol, and nonesterfied fatty acids in plasma, liver, breast, and thigh, and biophysical properties of tibia. Methods In Exp. 1, 144 day-old Cornish chicks were divided into 4 groups (6 cages/treatment, 6 birds/cage), and were fed a corn-soybean meal basal diet (BD), BD + 10,000 IU calcidiol/kg (BD + Cal), BD + 1% DHA-rich Aurantiochytrium (1.2 g DHA/kg; BD + DHA), and BD + Cal + DHA for 6 weeks. In Exp. 2, 180 day-old chicks were divided into 5 groups, and were fed: BD, BD + DHA (0.33% to 0.66% oil, 1.5 to 3.0 g DHA/kg), BD + DHA + EPA (1.9% to 3.8% eicosapentaenoic acid-rich Nannochloropsis sp. CO18, 0.3 to 0.6 g EPA/kg), BD + DHA + calcidiol (6000 to 12,000 IU/kg diet), and BD + DHA + EPA + Cal for 6 weeks. Results Birds fed BD + Cal diet in Exp. 1 and BD + DHA + EPA diet in Exp. 2 had higher ( P < 0.05) body weight gain (10%–11%) and gain:feed ratio (7%), and lower ( P < 0.05) total cholesterol and triglyceride concentrations in plasma (18%–54%), liver (8%–26%), breast (19%–26%), and thigh (10%–19%), respectively, over the controls. The two diets also improved ( P < 0.05) tibial breaking strength (8%–24%), total bone volume (2%–13%), and (or) bone mineral density (3%–19%) of chickens. Conclusion Supranutrition of dietary calcidiol and DHA alone or together did not produce adverse effects, but led to moderate improvements of growth performance, lipid profiles of plasma and muscle, and bone properties of broiler chickens.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Data for A Generalized Platform for Artificial Intelligence-powered Autonomous Protein Engineering

Proteins are the molecular machines of life with numerous applications in energy, health, and sustainability. However, engineering proteins with desired functions for practical applications remains slow, expensive, and specialist-dependent. Here we report a generally applicable platform for autonomous enzyme engineering that integrates machine learning and large language models with biofoundry automation to eliminate the need for human intervention, judgement, and domain expertise. Requiring only an input protein sequence and a quantifiable way to measure fitness, this automated platform can be applied to engineer a wide array of proteins. As a proof of concept, we engineer Arabidopsis thaliana halide methyltransferase (AtHMT) for a 90-foldimprovement in substrate preference and 16-fold improvement in ethyl-transferase activity, along with developing a Yersinia mollaretii phytase (YmPhytase) variant with 26-fold improvement in activity at neutral pH. This is accomplished in four rounds over 4 weeks, while requiring construction and characterization of fewer than 500 variants for each enzyme. This platform for autonomous experimentation paves the way for rapid advancements across diverse industries, from medicine and biotechnology to renewable energy and sustainable chemistry.

AI/ML↗
DOE OSTI2025

Meteorological Conditions in Urban Sites in Knoxville, USA. 2023

This 2023 dataset, which contains four csv files, reports hourly air temperature, wind speed, solar radiation, incident short wave, reflected short wave, incident long wave, emitted long wave, net radiation, and photosynthetically active radiation (PAR) data measured in urban parks in Knoxville, Tennessee, USA. The sites include Cumberland Estates Park (CEP), Socially Equal Energy Efficient Development (SEEED), West Hills (WHP), and Victor Ashe Park (VAP). Air temperature, wind speed and direction, and solar radiation data were obtained from a METER ATMOS 41 All-in-One Weather Station (Pullman, Washington, USA). Incident and emitted radiation (shortwave and longwave) measurements were made using an Apogee (Logan, Utah, USA) net radiometer (Model SN-500-SS). The SQ-521 Full-Spectrum Quantum sensor (Apogee Instruments, Inc) recorded the PAR. The measurement data for CEP, SEEED, and VAP started on July 1, 2023, while WHP started on August 26, 2023. All measurement ended on December 31, 2023. This work is a part of a larger study which investigates the impact of soil moisture and plant evapotranspiration on ambient temperature and relative humidity in several city parks in Knoxville, Tennessee.

Salvador, Christian [ORNL] (ORCID:0000000283287777↗
DOE OSTI2021

Heavy Oil Polymer EOR in the Challenging Alaskan Arctic - It Works!

Under co-sponsorship of the US Department of Energy and Hilcorp Alaska LLC the first ever polymer field pilot commenced on 8/28/2018 in the Schrader Bluff heavy oil reservoir at the Milne Point Field on Alaska North Slope (ANS). The primary objective of the pilot is to prove the efficacy of polymer Enhanced Oil Recovery (EOR) to unlock the vast heavy oil resources on ANS. More than two and half years after startup, the polymer injection, supporting laboratory experiments and simulation studies steadily continue. The pilot started injecting hydrolyzed polyacrylamide (HPAM), at a concentration of 1,750 ppm to achieve a target viscosity of 45 cP, into the two horizontal injectors in the flood pattern. Production is monitored in the two horizontal producers. Based on laboratory measurements of polymer viscosity at reservoir conditions, the team decided to reduce polymer concentration to 1,200 ppm since July 2020 in an effort to control injection pressure and optimize polymer utilization. Quality control (QC) on the field ensures uniform polymer solution properties. Representative rock and fluid systems and test conditions are utilized in the corefloods on polymer retention, effect of injection water salinity, polymer loading, and their combinations on oil recovery. A history matched reservoir simulation model for forecasting oil recovery was developed on the basis of all the available field data. Field concerns related to the post-polymer breakthrough impact on flow assurance is addressed via specialized laboratory tests. Notwithstanding early operational disruptions and hydration issues, continuous polymer injection in both injectors has been achieved. To date, 950,000 lbs of polymer or 2 million barrels of polymer solution, equating to 13% of total pore volume (PV), has been placed in the flood pattern, serving as an effective indicator of adequate polymer injectivity. So far, the success of polymer EOR is evident from drastically reduced water cut in the producers, an estimated incremental 1,000 bopd over waterflood, and a favorable polymer utilization of 1.7 lbs/barrel of incremental oil. Polymer breakthrough was observed 26 months after the start of polymer injection. Main observations from corefloods are unusually high polymer retention values in some cases and a positive response to low salinity water. Although the heterogeneity in the flood pattern and exceptionally low water cut pose some challenges, persistent novel and justifiable simulation approaches have resulted in a robust history matched model. Experimental results on produced fluids treatment provide operational guidance for improved oil-water separation and mitigation of heater tube fouling. The ongoing success of the pilot is a key indicator of bringing the team ever closer to meeting the project’s primary objective. The encouraging results of the pilot is one of the drivers that has provided the impetus to apply polymer EOR throughout the Milne Point Field, which would increase oil recovery and extend the economic life of the Trans Alaska Pipeline System. The scientific knowledge, including the many lessons learned from this pilot also has referential value for other potential heavy oil EOR projects throughout the world. The collected data, operational lessons learned, and the overall success of the pilot are summarized in the paper.

None, None↗
DOE OSTI2020

Materials Data on Sr2YTaO6 by Materials Project

Sr2YTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.95 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.26 Å) and four longer (2.27 Å) Y–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YSbO6 by Materials Project

Sr2YSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are two shorter (2.25 Å) and four longer (2.26 Å) Y–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdF3 by Materials Project

PdF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six F atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are three shorter (1.99 Å) and three longer (2.04 Å) Pd–F bond lengths. In the second Pd site, Pd is bonded to six equivalent F atoms to form distorted corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Pd–F bond lengths are 2.10 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Pd atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2YRuO6 by Materials Project

Sr2YRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.93 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (2.24 Å) and two longer (2.25 Å) Y–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗