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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCu2(C2O5)2 by Materials Project

LiCu2(C2O5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.65 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.43 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+1.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ErH9(C3O7)2 by Materials Project

K3ErH9(C3O7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. In the second 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 2.65–2.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.55 Å. There are six inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one C+2.17+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one C+2.17+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+2.17+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one C+2.17+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.17+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C+2.17+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.17+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.17+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one C+2.17+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Human NCR3 gene variants rs2736191 and rs11575837 alter longitudinal risk for development of pediatric malaria episodes and severe malarial anemia

Background: Plasmodium falciparum malaria is a leading cause of pediatric morbidity and mortality in holoendemic transmission areas. Severe malarial anemia [SMA, hemoglobin (Hb) < 5.0 g/dL in children] is the most common clinical manifestation of severe malaria in such regions. Although innate immune response genes are known to influence the development of SMA, the role of natural killer (NK) cells in malaria pathogenesis remains largely undefined. As such, we examined the impact of genetic variation in the gene encoding a primary NK cell receptor, natural cytotoxicity-triggering receptor 3 (NCR3), on the occurrence of malaria and SMA episodes over time. Methods: Susceptibility to malaria, SMA, and all-cause mortality was determined in carriers of NCR3 genetic variants (i.e., rs2736191:C > G and rs11575837:C > T) and their haplotypes. The prospective observational study was conducted over a 36 mos. follow-up period in a cohort of children (n = 1,515, aged 1.9–40 mos.) residing in a holoendemic P. falciparum transmission region, Siaya, Kenya. Results: Poisson regression modeling, controlling for anemia-promoting covariates, revealed a significantly increased risk of malaria in carriers of the homozygous mutant allele genotype (TT) for rs11575837 after multiple test correction [Incidence rate ratio (IRR) = 1.540, 95% CI = 1.114–2.129, P = 0.009]. Increased risk of SMA was observed for rs2736191 in children who inherited the CG genotype (IRR = 1.269, 95% CI = 1.009–1.597, P = 0.041) and in the additive model (presence of 1 or 2 copies) (IRR = 1.198, 95% CI = 1.030–1.393, P = 0.019), but was not significant after multiple test correction. Modeling of the haplotypes revealed that the CC haplotype had a significant additive effect for protection against SMA (i.e., reduced risk for development of SMA) after multiple test correction (IRR = 0.823, 95% CI = 0.711–0.952, P = 0.009). Although increased susceptibility to SMA was present in carriers of the GC haplotype (IRR = 1.276, 95% CI = 1.030–1.581, P = 0.026) with an additive effect (IRR = 1.182, 95% CI = 1.018–1.372, P = 0.029), the results did not remain significant after multiple test correction. None of the NCR3 genotypes or haplotypes were associated with all-cause mortality. Conclusions: Variation in NCR3 alters susceptibility to malaria and SMA during the acquisition of naturally-acquired malarial immunity. These results highlight the importance of NK cells in the innate immune response to malaria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Fe2H13C6NCl2O11 by Materials Project

Fe2C4HO9Cl2CH3CH3NH2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four methane molecules, four methylammonium molecules, eight water molecules, and one Fe2C4HO9Cl2 framework. In the Fe2C4HO9Cl2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. The Fe–Cl bond length is 2.28 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. The Fe–Cl bond length is 2.27 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian

Here simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of truncated TD-EOM-CC methods [represented in this work by TD-EOM-CC with single and double excitations (TD-EOM-CCSD)], where unphysical spectroscopic features can emerge. Specifically, we explore driven resonant electronic excitations in magnesium fluoride in the proximity of an avoided crossing. Near the avoided crossing, the CCSD similarity-transformed Hamiltonian is defective, meaning that it has complex eigenvalues, and oscillator strengths may take on negative values. When an external field is applied to drive transitions to states exhibiting these traits, unphysical dynamics are observed. For example, the stationary states that make up the time-dependent state acquire populations that can be negative, exceed one, or even complex-valued.

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

Temperature and density dependence of Kr L-shell spectrum in hot dense plasmas

Kr L-shell spectroscopy modeling results are discussed in this paper, focusing on the n = 4 to n = 2 line transitions of Be- and Li-like Kr ions. Collisional radiative atomic kinetic and Stark-broadened spectral line shape calculations show electron temperature Te and density ne sensitivity in the spectrum. The combination of the Te dependence due to the relative intensity of Be-like to Li-like line emissions in the range from 1.5 to 3 keV and the ne sensitivity from the Stark broadening effect on the line shapes in the range from 5×1023 to 2×1024/ cc results in a spectrum that can be employed to diagnose Te and ne. Two different collisional radiative atomic kinetic models i.e., Prismspect [J. J. MacFarlane, et al., Int. Fusion Sci. Appl. Conf. Proc. 457 (2003)] and ABAKO [Florido, et al., PRE, 80, 056402 (2009)] produce similar results in level populations and spectra. In x-ray spectroscopy of implosion cores, this Kr L-shell spectrum may prove useful in an intermediate Te range in which Ar is too ionized for its K-shell to be of diagnostic value and Kr is not ionized enough for its K-shell emission to be useful.

Physics↗
DOE OSTI2024

Charged-current non-standard neutrino interactions at Daya Bay

The full data set of the Daya Bay reactor neutrino experiment is used to probe the effect of the charged current non-standard interactions (CC-NSI) on neutrino oscillation experiments. Two different approaches are applied and constraints on the corresponding CC-NSI parameters are obtained with the neutrino flux taken from the Huber-Mueller model with a 5% uncertainty. For the quantum mechanics-based approach (QM-NSI), the constraints on the CC-NSI parameters $ϵ_{eα}$ and $ϵ^s_{eα}$ are extracted with and without the assumption that the effects of the new physics are the same in the production and detection processes, respectively. The approach based on the weak effective field theory (WEFT-NSI) deals with four types of CC-NSI represented by the parameters [ε X ] eα . For both approaches, the results for the CC-NSI parameters are shown for cases with various fixed values of the CC-NSI and the Dirac CP-violating phases, and when they are allowed to vary freely. We find that constraints on the QM-NSI parameters $ϵ_{eα}$ and $ϵ^s_{eα}$ from the Daya Bay experiment alone can reach the order O(0.01) for the former and O(0.1) for the latter, while for WEFT-NSI parameters [ε X ] eα , we obtain O(0.1) for both cases.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

First Measurement of Differential Charged Current Quasielasticlike $\nu_{\mu}$ -Argon Scattering Cross Sections with the MicroBooNE Detector

We report on the first measurement of flux-integrated single differential cross sections for charged-current (CC) muon neutrino ($\nu_{\mu}$) scattering on argon with a muon and a proton in the final state, 40 Ar $(\nu_{\mu},μp)X$. The measurement was carried out using the Booster Neutrino Beam at Fermi National Accelerator Laboratory and the MicroBooNE liquid argon time projection chamber detector with an exposure of 4.59 × 10 19 protons on target. Events are selected to enhance the contribution of CC quasielastic (CCQE) interactions. The data are reported in terms of a total cross section as well as single differential cross sections in final state muon and proton kinematics. We measure the integrated per-nucleus CCQE-like cross section (i.e., for interactions leading to a muon, one proton, and no pions above detection threshold) of (4.93 ± 0.76 stat ± 1.29 sys )×10 -38 cm 2 , in good agreement with theoretical calculations. The single differential cross sections are also in overall good agreement with theoretical predictions, except at very forward muon scattering angles that correspond to low-momentum-transfer events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on Na2CO6 by Materials Project

Na2CO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.28–2.56 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.84 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the fourth Na site, Na is bonded to six O atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Photometry of Outer Solar System Objects from the Dark Energy Survey. I. Photometric Methods, Light-curve Distributions, and Trans-Neptunian Binaries

We report the methods of and initial scientific inferences from the extraction of precision photometric information for the >800 trans-Neptunian objects (TNOs) discovered in the images of the Dark Energy Survey (DES). Scene-modeling photometry is used to obtain shot-noise-limited flux measures for each exposure of each TNO, with background sources subtracted. Comparison of double-source fits to the pixel data with single-source fits are used to identify and characterize two binary TNO systems. A Markov Chain Monte Carlo method samples the joint likelihood of the intrinsic colors of each source as well as the amplitude of its flux variation, given the time series of multiband flux measurements and their uncertainties. A catalog of these colors and light-curve amplitudes A is included with this publication. We show how to assign a likelihood to the distribution q(A) of light-curve amplitudes in any subpopulation. Using this method, we find decisive evidence (i.e., evidence ratio <0.01) that cold classical (CC) TNOs with absolute magnitude 6 < H$_{r}$ < 8.2 are more variable than the hot classical (HC) population of the same H$_{r}$, reinforcing theories that the former form in situ and the latter arise from a different physical population. Resonant and scattering TNOs in this H$_{r}$ range have variability consistent with either the HCs or CCs. DES TNOs with H$_{r}$ < 6 are seen to be decisively less variable than higher-H$_{r}$ members of any dynamical group, as expected. More surprising is that detached TNOs are decisively less variable than scattering TNOs, which requires them to have distinct source regions or some subsequent differential processing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Probing nuclear effects with neutrino-induced charged-current neutral pion production

We study neutrino-induced charged-current (CC) $\pi^0$ production on carbon nuclei using events with fully imaged final-state proton-$\pi^0$ systems. Novel use of final-state correlations based on transverse kinematic imbalance enable the first measurements of the struck nucleon's Fermi motion, of the intranuclear momentum transfer (IMT) dynamics, and of the final-state hadronic momentum configuration in neutrino pion production. Event distributions are presented for i) the momenta of neutrino-struck neutrons below the Fermi surface, ii) the direction of missing transverse momentum characterizing the strength of IMT, and iii) proton-pion momentum imbalance with respect to the lepton scattering plane. The observed Fermi motion and IMT strength are compared to the previous MINERvA measurement of neutrino CC quasielastic-like production. The measured shapes and absolute rates of these distributions, as well as the cross-section asymmetries show tensions with predictions from current neutrino generator models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Galaxy–galaxy lensing with the DES-CMASS catalogue: measurement and constraints on the galaxy-matter cross-correlation

ABSTRACT The DMASS sample is a photometric sample from the DES Year 1 data set designed to replicate the properties of the CMASS sample from BOSS, in support of a joint analysis of DES and BOSS beyond the small overlapping area. In this paper, we present the measurement of galaxy–galaxy lensing using the DMASS sample as gravitational lenses in the DES Y1 imaging data. We test a number of potential systematics that can bias the galaxy–galaxy lensing signal, including those from shear estimation, photometric redshifts, and observing conditions. After careful systematic tests, we obtain a highly significant detection of the galaxy–galaxy lensing signal, with total S/N = 25.7. With the measured signal, we assess the feasibility of using DMASS as gravitational lenses equivalent to CMASS, by estimating the galaxy-matter cross-correlation coefficient rcc. By jointly fitting the galaxy–galaxy lensing measurement with the galaxy clustering measurement from CMASS, we obtain $r_{\rm cc}=1.09^{+0.12}_{-0.11}$ for the scale cut of $4 \, h^{-1}{\rm \,\,Mpc}$ and $r_{\rm cc}=1.06^{+0.13}_{-0.12}$ for $12 \, h^{-1}{\rm \,\,Mpc}$ in fixed cosmology. By adding the angular galaxy clustering of DMASS, we obtain rcc = 1.06 ± 0.10 for the scale cut of $4 \, h^{-1}{\rm \,\,Mpc}$ and rcc = 1.03 ± 0.11 for $12 \, h^{-1}{\rm \,\,Mpc}$. The resulting values of rcc indicate that the lensing signal of DMASS is statistically consistent with the one that would have been measured if CMASS had populated the DES region within the given statistical uncertainty. The measurement of galaxy–galaxy lensing presented in this paper will serve as part of the data vector for the forthcoming cosmology analysis in preparation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on NaSbCO2F3 by Materials Project

NaCSbO2F3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.26–2.40 Å. In the second Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.52 Å. There are a spread of Na–F bond distances ranging from 2.25–2.38 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Characterization of Two CO Molecules Bound to the Nitrogenase Active Site

As an approach towards unraveling the nitrogenase mechanism, we have studied the binding of CO to the activesite FeMo-cofactor. CO is not only an inhibitor of nitrogenase, but it is also a substrate, undergoing reduction to hydrocarbons (Fischer–Tropsch-type chemistry). The CC bond forming capabilities of nitrogenase suggest that multiple CO or COderived ligands bind to the active site. Herein, we report a crystal structure with two CO ligands coordinated to the FeMo-cofactor of the molybdenum nitrogenase at 1.33 resolution. In addition to the previously observed bridging CO ligand between Fe2 and Fe6 of the FeMo-cofactor, a new ligand binding mode is revealed through a second CO ligand coordinated terminally to Fe6. While the relevance of this state to nitrogenase-catalyzed reactions remains to be established, it highlights the privileged roles for Fe2 and Fe6 in ligand binding, with multiple coordination modes available depending on the ligand and reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ba3NaCaY(C2O7)3 by Materials Project

NaBa3CaY(C2O7)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.58 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba, one Y, and one C atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ca, and one C atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ba, one Ca, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ba, one Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Ba, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba, one Y, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ba, one Y, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one C atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two O atoms. There is one shorter (1.36 Å) and one longer (1.41 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ba, one Ca, and one O atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Ba, one Ca, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3C6(N3O4)2 by Materials Project

Pb3C6(N3O4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.44 Å. There are a spread of Pb–O bond distances ranging from 2.26–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.45 Å. There are a spread of Pb–O bond distances ranging from 2.27–3.06 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.15–2.80 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Pb+3.33+ and two C4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4UC3O11 by Materials Project

Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 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 2.34–2.78 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 2.35–2.98 Å. In the fourth 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 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗