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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Finding Nuclear Clusters in the Short-Baseline Near Detector

Production of nuclear clusters such as deuterons, tritons, helions and alpha particles has only recently been simulated for neutrino-nucleus interactions, and has not yet been measured in neutrino experiments. The Short-Baseline Near Detector (SBND) is the first Liquid Argon Time Projection Chamber (LArTPC) with high enough resolution and a large enough neutrino flux to accurately measure the cross-section for the production of heavier-than-proton fragments in neutrino interactions. SBND is a 112-ton LArTPC, and lies 110 m downstream from the Booster Neutrino Beam target, where it has already collected the world's largest dataset of neutrino-argon interactions. In these processes, the intranuclear cascade and nuclear de-excitation stages can both produce nuclear clusters. With LArTPC technology's excellent reconstruction capabilities and SBND's unprecedented neutrino statistics, a measurement of these nuclear clusters could distinguish between nuclear models and improve neutrino energy reconstruction. This poster presents the status of simulation, reconstruction, and prospects for a measurement of nuclear clusters in SBND.

Beever, Anna [Sheffield U.] (ORCID:000900069339924↗
DOE OSTI2021

A stable low-temperature H 2 -production catalyst by crowding Pt on α-MoC

The water-gas shift (WGS) reaction is an industrially important source of pure hydrogen (H 2 ) at the expense of carbon monoxide and water. This reaction is of interest for fuel-cell applications, but requires WGS catalysts that are durable and highly active at low temperatures. Here we demonstrate that the structure (Pt 1 Pt n )/α-MoC, where isolated platinum atoms (Pt 1 ) and subnanometre platinum clusters (Pt-n) are stabilized on alpha-molybdenum carbide (α-MoC), catalyses the WGS reaction even at 313 kelvin, with a hydrogen-production pathway involving direct carbon monoxide dissociation identified. We find that it is critical to crowd the α-MoC surface with Pt 1 and Pt n species, which prevents oxidation of the support that would cause catalyst deactivation, as seen with gold/α-MoC, and gives our system high stability and a high metal-normalized turnover number of 4,300,000 moles of hydrogen per mole of platinum. We anticipate that the strategy demonstrated here will be pivotal for the design of highly active and stable catalysts for effective activation of important molecules such as water and carbon monoxide for energy production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Machine learning pipeline to predict defect behavior in metallic alloy systems

The interaction between defect and solute atoms is critical to the thermodynamic and kinetic behavior of metallic alloys under exposure to high-energy radiation, causing irradiation damage in materials. Radiation can generate non-equilibrium concentrations of point defects such as vacancies and interstitials. The excess point defects not only accelerate diffusional processes such as precipitation that cause radiation embrittlement, but also change the pathway of phase transformations, including nucleation processes. Understanding these defect behaviors is complicated by the challenge and complexity of addressing each possible local and discrete distribution of environments and chemical interactions around targeted defects-solute or solute-solute complexes. To resolve the challenge, machine learning regression techniques have emerged as powerful tools that can train and construct an energy model to accurately describe the chemical interactions of solutes and defects. In Fiscal Year 2022, the work focused on the workflow development and demonstration using machine learning regression, density functional theory, cluster expansion, and Monte Carlo simulation to predict the effects of ternary solute elements (e.g., aluminum and molybdenum) and point defects on the Cr-rich $\alpha^{\prime}$ precipitation in multicomponent FeCr model alloys. The computational outcomes include the prediction of the ternary phase diagram, vacancy formation energy for different compositions, and the effect of vacancies on the nucleation of Cr-rich clusters. The simulations predict a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from $\alpha^{\prime}$ precipitates. Additionally, the simulations show the formation of Cr-vacancy clusters as the initial nuclei for stable nucleation and growth of $\alpha^{\prime}$ particles. The results demonstrate important outcomes and applications of using machine learning pipeline to study model or commercial alloys with multicomponent solute species and point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Combined $\mathrm{APOGEE}$-$\mathrm{GALAH}$ stellar catalogues using the Cannon

APOGEE and GALAH are two high resolution multi-object spectroscopic surveys that provide fundamental stellar parameters and multiple elemental abundance estimates for about half a million stars in the Milky Way. Both surveys observe in different wavelength regimes and use different data reduction pipelines leading to significant offsets and trends in stellar parameters and abundances for the common stars observed in both surveys. Such systematic differences/offsets in stellar parameters and abundances make it difficult to effectively utilize them to investigate Galactic abundance trends in spite of the unique advantage provided by their complementary sky coverage and different Milky Way components they observe. Hence, we use the Cannon data-driven method selecting a training set of 4418 common stars observed by both surveys. This enables the construction of two catalogues, one with the APOGEE-scaled and the other with the GALAH-scaled stellar parameters. Using repeat observations in APOGEE and GALAH, we find high precision in metallicity (~0.02–0.4 dex) and alpha abundances (~0.02–0.03 dex) for spectra with good signal-to-noise ratio (SNR >; 80 for APOGEE and SNR > 40 for GALAH). We use open and globular clusters to validate our parameter estimates and find small scatter in metallicity (0.06 dex) and alpha abundances (0.03 dex) in APOGEE-scaled case. The final catalogues have been cross-matched with the Gaia EDR3 catalogue to enable their use to carry out detailed chemo-dynamic studies of the Milky Way from perspectives of APOGEE and GALAH.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Functional analysis of the methylerythritol phosphate pathway terminal enzymes IspG and IspH from Zymomonas mobilis

ABSTRACT Isoprenoids are a diverse family of compounds that are synthesized from two isomeric compounds, isopentenyl diphosphate and dimethylallyl diphosphate. In most bacteria, isoprenoids are produced from the essential methylerythritol phosphate (MEP) pathway. The terminal enzymes of the MEP pathway IspG and IspH are [4Fe-4S] cluster proteins, and in Zymomonas mobilis, the substrates of IspG and IspH accumulate in cells in response to O 2 , suggesting possible lability of their [4Fe-4S] clusters. Here, we show using complementation assays in Escherichia coli that even under anaerobic conditions, Z. mobilis IspG and IspH are not as functional as their E. coli counterparts, requiring higher levels of expression to rescue viability. A deficit of the sulfur utilization factor (SUF) Fe-S cluster biogenesis pathway did not explain the reduced function of Z. mobilis IspG and IspH since no improvement in viability was observed in E. coli expressing the Z. mobilis SUF pathway or having increased expression of the E. coli SUF pathway. Complementation of single and double mutants with various combinations of Z. mobilis and E. coli IspG and IspH indicated that optimal growth required the pairing of IspG and IspH from the same species. Furthermore, Z. mobilis IspH conferred an O 2 -sensitive growth defect to E. coli that could be partially rescued by co-expression of Z. mobilis IspG. In vitro analysis showed O 2 sensitivity of the [4Fe-4S] cluster of both Z. mobilis IspG and IspH. Altogether, our data indicate an important role of the cognate protein IspG in Z. mobilis IspH function under both aerobic and anaerobic conditions. IMPORTANCE Isoprenoids are one of the largest classes of natural products, exhibiting diversity in structure and function. They also include compounds that are essential for cellular life across the biological world. In bacteria, isoprenoids are derived from two precursors, isopentenyl diphosphate and dimethylallyl diphosphate, synthesized primarily by the methylerythritol phosphate pathway. The aerotolerant Z. mobilis has the potential for methylerythritol phosphate pathway engineering by diverting some of the glucose that is typically efficiently converted into ethanol to produce isoprenoid precursors to make bioproducts and biofuels. Our data revealed the surprising finding that Z. mobilis IspG and IspH need to be co-optimized to improve flux via the methyl erythritol phosphate pathway in part to evade the oxygen sensitivity of IspH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The first spectroscopically confirmed brown dwarfs in NGC 2264

ABSTRACT We present spectroscopic follow-up observations of 68 red, faint candidates from our multi-epoch, multiwavelength, previously published survey of NGC 2264. Using near-infrared spectra from VLT/KMOS, we measure spectral types and extinction for 32 young low-mass sources. We confirm 13 as brown dwarfs in NGC 2264, with spectral types between M6 and M8, corresponding to masses between 0.02 and 0.08 M⊙. These are the first spectroscopically confirmed brown dwarfs in this benchmark cluster. 19 more objects are found to be young M-type stars of NGC 2264 with masses of 0.08–0.3 M⊙. 7 of the confirmed brown dwarfs as well as 15 of the M-stars have IR excess caused by a disc. Comparing with isochrones, the typical age of the confirmed brown dwarfs is <0.5–5 Myr. More than half of the newly identified brown dwarfs and very low-mass stars have ages <0.5 Myr, significantly younger than the bulk of the known cluster population. Based on the success rate of our spectroscopic follow-up, we estimate that NGC 2264 hosts 200–600 brown dwarfs in total (in the given mass range). This would correspond to a star-to-brown dwarf ratio between 2.5:1 and 7.5:1. We determine the slope of the substellar mass function as $\alpha = 0.43^{+0.41}_{-0.56}$; these values are consistent with those measured for other young clusters. This points to a uniform substellar mass function across all star-forming environments.

Pearson, Samuel↗
DOE OSTI2021

The Completed SDSS-IV Extended Baryon Oscillation Spectroscopic Survey: N-body Mock Challenge for Galaxy Clustering Measurements

We develop a series of N-body data challenges, functional to the final analysis of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16) galaxy sample. The challenges are primarily based on high-fidelity catalogues constructed from the Outer Rim simulation - a large box size realization (3h(-1) Gpc) characterized by an unprecedented combination of volume and mass resolution, down to 1.85 x 10(9) h(-1)M(circle dot). We generate synthetic galaxy mocks by populating Outer Rim haloes with a variety of halo occupation distribution (HOD) schemes of increasing complexity, spanning different redshift intervals. We then assess the performance of three complementary redshift space distortion (RSD) models in configuration and Fourier space, adopted for the analysis of the complete DR16 eBOSS sample of Luminous Red Galaxies (LRG5). We find all the methods mutually consistent, with comparable systematic errors on the Alcock-Paczynski parameters and the growth of structure, and robust to different HOD prescriptions - thus validating the robustness of the models and the pipelines used for the baryon acoustic oscillation (BAO) and full shape clustering analysis. In particular, all the techniques are able to recover and alpha(11) to within 0.9 per cent, and f sigma(8) to within 1.5 per cent. As a by-product of our work, we are also able to gain interesting insights on the galaxy-halo connection. Our study is relevant for the final eBOSS DR16 'consensus cosmology', as the systematic error budget is informed by testing the results of analyses against these high-resolution mocks. In addition, it is also useful for future large-volume surveys, since similar mock-making techniques and systematic corrections can be readily extended to model for instance the Dark Energy Spectroscopic Instrument (DESI) galaxy sample.

cosmology: theory, large-scale structure of Univer↗
DOE OSTI2023

Chemical abundances of the young inner-disc open cluster NGC 6705 observed by APOGEE: sodium-rich and not α-enhanced

Previous results in the literature have found the young inner-disc open cluster NGC 6705 to be mildly α-enhanced. We examined this possibility via an independent chemical abundance analysis for 11 red-giant members of NGC 6705. The analysis is based on near-infrared APOGEE spectra and relies on LTE calculations using spherical model atmospheres and radiative transfer. We find a mean cluster metallicity of $\rm [Fe/H] = +0.13 \pm 0.04$, indicating that NGC 6705 is metal-rich, as may be expected for a young inner-disc cluster. The mean α-element abundance relative to iron is $\rm \langle [\alpha /Fe]\rangle =-0.03 \pm 0.05$, which is not at odds with expectations from general Galactic abundance trends. NGC 6705 also provides important probes for studying stellar mixing, given its turn-off mass of M ∼ 3.3 M ⊙ . Its red giants have low 12 C abundances ([ 12 C/Fe] = −0.16) and enhanced 14 N abundances ([ 14 N/Fe] = +0.51), which are key signatures of the first dredge-up on the red giant branch. An additional signature of dredge-up was found in the Na abundances, which are enhanced by [Na/Fe] = +0.29, with a very small non-LTE correction. The 16 O and Al abundances are found to be near-solar. All of the derived mixing-sensitive abundances are in agreement with stellar models of approximately 3.3 M ⊙ evolving along the red giant branch and onto the red clump. As found in young open clusters with similar metallicities, NGC 6705 exhibits a mild excess in the s-process element cerium with $\rm [Ce/Fe] = +0.13\pm 0.07$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

An atomistically-informed mean field cluster dynamics model has been developed to investigate the nucleation and growth of prismatic loops in irradiated a-Uranium. TEM analysis of neutron irradiated a-Uranium shows the evolution of self-interstitial atom and vacancy loops on (010) and (100) crystallographic planes, respectively, resulting in an anisotropic lattice swelling of its face-centered orthorhombic crystal. To provide model parameters, the crystallography of loops and the binding energy of point defects to these loops were studied using an angular dependent EAM potential and classical molecular dynamics (MD) simulations. Furthermore, using the bond-boost hyperdynamics method, the anisotropic diffusion of interstitials and vacancies in a-Uranium was investigated. Here, the mechanisms of point defect diffusion and the associated migration energies were reported and compared with previous DFT studies. The energetics and kinetic quantities mentioned above were used in the cluster dynamics model to predict the cluster density as a function of dose rate, dose and temperature and the results were compared to the reported neutron irradiation experiments. The model predictions reveal an accumulation of small sized vacancy loops along with a population of large and growing self-interstitial loops, which closely corresponds to the TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Combining Planck and SPT Cluster Catalogs: Cosmological Analysis and Impact on the Planck Scaling Relation Calibration

We provide the first combined cosmological analysis of the South Pole Telescope (SPT) and Planck cluster catalogs. The aim is to provide an independent calibration for Planck scaling relations, exploiting the cosmological constraining power of the SPT-SZ cluster catalog and its dedicated weak lensing (WL) and X-ray follow-up observations. We build a new version of the Planck cluster likelihood. In the νΛ CDM scenario, focusing on the mass slope and mass bias of Planck scaling relations, we find ${\alpha }_{\mathrm{SZ}}={1.49}_{-0.10}^{+0.07}$ and ${\left(1-b\right)}_{\mathrm{SZ}}={0.69}_{-0.14}^{+0.07}$, respectively. The results for the mass slope show a ~4 σ departure from the self-similar evolution, α SZ ~ 1.8. This shift is mainly driven by the matter density value preferred by SPT data, Ωm = 0.30 ± 0.03, lower than the one obtained by Planck data alone, ${{\rm{\Omega }}}_{m}={0.37}_{-0.06}^{+0.02}$. The mass bias constraints are consistent both with outcomes of hydrodynamical simulations and external WL calibrations, (1 – b) ~ 0.8, and with results required by the Planck cosmic microwave background cosmology, (1 – b) ~ 0.6. From this analysis, we obtain a new catalog of Planck cluster masses M 500 . We estimate the ratio between the published Planck M SZ masses and our derived masses M 500 , as a "measured mass bias," ${\left(1-b\right)}_{M}$. We analyze the mass, redshift, and detection noise dependence of ${\left(1-b\right)}_{M}$, finding an increasing trend toward high redshift and low mass. These results mimic the effect of departure from self-similarity in cluster evolution, showing different dependencies for the low-mass, high-mass, low-z, and high-z regimes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Astronomical Spectroscopy with Skipper CCDs: First Results from a Skipper CCD Focal Plane Prototype at SIFS

We present the first on-sky results from an ultra-low-readout-noise Skipper CCD focal plane prototype for the SOAR Integral Field Spectrograph (SIFS). The Skipper CCD focal plane consists of four 6k $\times$ 1k, 15 $\mu$m pixel, fully-depleted, $p$-channel devices that have been thinned to $\sim$250 $\mu$m, backside processed, and treated with an anti-reflective coating. These Skipper CCDs were configured for astronomical spectroscopy, i.e., a single-sample readout noise $< 4.3$\,e$^-$\,rms/pixel, the ability to achieve multi-sample readout noise $\ll 1\,$e$^-$\,rms/pix, full-well capacities $\sim$40,000--65,000 e$^-$, low dark current and charge transfer inefficiency ($\sim 2$ $\times$ $10^{-4}$ e$^-$/pixel/s and 3.44 $\times$ $10^{-7}$, respectively), and an absolute quantum efficiency of $\gtrsim 80\%$ between 450\,nm and 980\,nm ($\gtrsim 90\%$ between 600\,nm and 900\,nm). We optimize the readout sequence timing to achieve sub-electron noise ($\sim 0.5$\,e$^-$\,rms/pix) and photon-counting ($\sim 0.22$\,e$^-$\,rms/pix) readout noise over an area of 2k $\times$ 4k and 110 $\times$ 4k pixels, respectively in a readout time of $\lesssim 17$min. We observed two Lyman-$\alpha$ emitting quasars (HB89\,1159$+$123 and QSO\,J1621$–$0042) at redshift $z \sim 3.5$, two moderate redshift galaxy clusters (CL\,J1001$+$0220 and SPT-CL\,J2040$-$4451), an emission line galaxy at $z = 0.3239$, a candidate member star of the Bo\"{o}tes~II ultra-faint dwarf galaxy, and five CALSPEC spectrophotometric standard stars (HD074000, HD60753, HD106252, HD101452, HD200654). We present charge-quantized, photon-counting observation of the quasar HB89\,1159$+$123 and show the detector sensitivity increase for faint spectral features. We demonstrate signal-to-noise performance improvement for SIFS for observations in the low-background, readout-noise-dominated regime. We outline preliminary scientific studies that will leverage the SIFS-Skipper CCD data to derive new cosmological measurements in the context of dark matter and galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The z ∼ 1.03 Merging Cluster SPT-CL J0356–5337: New Strong Lensing Analysis with HST and MUSE

We present a strong lensing analysis and reconstruct the mass distribution of SPT-CL J0356−5337, a galaxy cluster at redshift z = 1.034. Our model supersedes previous models by making use of new multiband Hubble Space Telescope data and Multi-Unit Spectroscopic Explorer (MUSE) spectroscopy. We identify two additional lensed galaxies to inform a more well-constrained model using 12 sets of multiple images in five separate lensed sources. The three previously known sources were spectroscopically confirmed by G. Mahler et al. at redshifts of z = 2.363, z = 2.364, and z = 3.048. We measured the spectroscopic redshifts of two of the newly discovered arcs using MUSE data, at z = 3.0205 and z = 5.3288. We increase the number of cluster member galaxies by a factor of 3 compared to previous work. We also report the detection of extended Lyα emission from several background galaxies. We measure the total projected mass density of the two major subcluster components, one dominated by the brightest cluster galaxy and the other by a compact group of luminous red galaxies. We find ${M}_{{\rm{B}}{\rm{C}}{\rm{G}}}(\lt 80\,\rm{kpc})=3.9{3}_{-0.14}^{+0.21}\times 1{0}^{13}$ M⊙ and ${M}_{{\rm{LRG}}}(\lt 80\,\rm{kpc})=2.9{2}_{-0.23}^{+0.16}\times 1{0}^{13}$ M⊙, yielding a mass ratio of $1.3{5}_{-0.08}^{+0.16}$ . The strong lensing constraints offer a robust estimate of the projected mass density regardless of modeling assumptions; allowing more substructure in this line of sight does not change the results or conclusions. Our results corroborate the conclusion that SPT-CL J0356−5337 is dominated by two mass components and is likely undergoing a major merger on the plane of the sky.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Constraining Cosmic Microwave Background Temperature Evolution With Sunyaev–Zel’Dovich Galaxy Clusters from the Atacama Cosmology Telescope

The Sunyaev–Zel'dovich (SZ) effect introduces a specific distortion of the blackbody spectrum of the cosmic microwave background (CMB) radiation when it scatters off hot gas in clusters of galaxies. The frequency dependence of the distortion is only independent of the cluster redshift when the evolution of the CMB radiation is adiabatic. Here, using 370 clusters within the redshift range 0.07 ≲ z ≲ 1.4 from the largest SZ-selected cluster sample to date from the Atacama Cosmology Telescope, we provide new constraints on the deviation of CMB temperature evolution from the standard model $\alpha ={0.017}_{-0.032}^{+0.029}$, where $T(z)={T}_{0}{\left(1+z\right)}^{1-\alpha }$. This result is consistent with no deviation from the standard adiabatic model. Combining it with previous, independent data sets we obtain a joint constraint of α = –0.001 ± 0.012. Attributing deviation from adiabaticity to the decay of dark energy, this result constrains its effective equation of state ${w}_{\mathrm{eff}}=-{0.998}_{-0.010}^{+0.008}$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on NbSeF9 by Materials Project

NbSeF9 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three NbSeF9 clusters. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with three SeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.89 Å) and three longer (2.00 Å) Nb–F bond length. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with three equivalent SeF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.89 Å) and three longer (2.00 Å) Nb–F bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six F1- atoms to form distorted SeF6 octahedra that share corners with three NbF6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Se–F bond distances ranging from 1.73–2.37 Å. In the second Se4+ site, Se4+ is bonded to six F1- atoms to form distorted SeF6 octahedra that share corners with three equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.74 Å) and three longer (2.36 Å) Se–F bond lengths. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom. In the twelfth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2N2O by Materials Project

N2S2O is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N2S2O clusters. there are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two S clusters. there are four inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the second S site, S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å. In the third S site, S is bonded in a water-like geometry to two equivalent S atoms. In the fourth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four S clusters. there are ten inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the ninth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the tenth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SXeO3F2 by Materials Project

XeSO3F2 is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight XeSO3F2 clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.25 Å. The Xe–F bond length is 2.05 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.53 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗