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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6CI12 by Materials Project

Zr6I12C is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Zr6I12C clusters. Zr+2.67+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.27 Å. There are a spread of Zr–I bond distances ranging from 2.90–2.96 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.67+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HI3 by Materials Project

HI3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two HI3 clusters. H is bonded in a single-bond geometry to one I atom. The H–I bond length is 1.65 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one I atom. The I–I bond length is 2.72 Å. In the second I site, I is bonded in a single-bond geometry to one H and one I atom. The I–I bond length is 3.45 Å. In the third I site, I is bonded in a bent 150 degrees geometry to two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4O3 by Materials Project

Re3Se4O3 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four Re3Se4O3 clusters. Re+4.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are two shorter (2.53 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. O2- is bonded in a single-bond geometry to one Re+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSn2(OF)6 by Materials Project

CoO6(SnF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoO6 cluster and one SnF3 cluster. In the CoO6 cluster, Co is bonded in an octahedral geometry to six O atoms. There is two shorter (1.72 Å) and four longer (1.92 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the SnF3 cluster, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 1.94–2.27 Å. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Sn atoms. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Zn17 by Materials Project

U2Zn17 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two U2Zn5 clusters and sixteen zinc molecules. In each U2Zn5 cluster, U is bonded in a bent 150 degrees geometry to two Zn atoms. There are one shorter (2.90 Å) and one longer (3.16 Å) U–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to two equivalent U atoms. In the second Zn site, Zn is bonded in a single-bond geometry to one Zn atom. The Zn–Zn bond length is 2.86 Å. In the third Zn site, Zn is bonded in a distorted bent 120 degrees geometry to one U and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtBr3N2 by Materials Project

PtN2Br3 is Indium structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two PtN2Br3 clusters. Pt5+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent N1- and three Br1- atoms. Both Pt–N bond lengths are 1.77 Å. There are one shorter (2.41 Å) and two longer (2.57 Å) Pt–Br bond lengths. N1- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd6 by Materials Project

Pd6B is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd6B clusters. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.07 Å. B is bonded in an octahedral geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on BrO2F by Materials Project

O2BrF is Ammonia-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four O2BrF clusters. there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. The Br–F bond length is 1.89 Å. F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH6Cl2O11 by Materials Project

Sn(H2O)3(ClO4)2 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of four ClO4 clusters and two Sn(H2O)3 clusters. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Sn(H2O)3 cluster, Sn is bonded in a 3-coordinate geometry to three equivalent O atoms. All Sn–O bond lengths are 2.28 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Sn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight Sb2F11 clusters and four Xe4Au clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each Xe4Au cluster, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.84 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a square co-planar geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIF10 by Materials Project

SbF6IF4 is gamma CuTi structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight IF4 clusters and eight SbF6 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.90 Å) and four longer (1.94 Å) Sb–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 is Indium structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four IF7 clusters. I is bonded in a pentagonal bipyramidal geometry to seven F atoms. There are a spread of I–F bond distances ranging from 1.86–1.91 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO4 by Materials Project

SeO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeO4 clusters. Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 is Indium structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four IF7 clusters. I is bonded in a pentagonal bipyramidal geometry to seven F atoms. There is two shorter (1.85 Å) and five longer (1.90 Å) I–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuClF10 by Materials Project

CuF4ClF6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ClF6 clusters and two CuF4 clusters. In each ClF6 cluster, Cl is bonded in an octahedral geometry to six F atoms. There are a spread of Cl–F bond distances ranging from 1.70–1.72 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each CuF4 cluster, Cu is bonded in a rectangular see-saw-like geometry to four F atoms. All Cu–F bond lengths are 1.76 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Cu atom. In the fourth F site, F is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dark Energy Survey Year 6 Results: MagLim++ Lens Sample Selection and Measurements of Galaxy Clustering

Galaxy clustering is a sensitive probe of the expansion history and growth of structure of the universe, and key degeneracies can be broken by combining these data with measurements of cosmic shear and galaxy-galaxy lensing (a so-called 3$\times$2pt analysis). The largest and least biased statistical samples of galaxies for use in clustering analyses can be collected photometrically through large imaging surveys. However, selecting clean photometric subsamples for cosmology are crucial for avoiding contamination that can bias cosmological constraints. Here we present the MagLim++ galaxy sample, selected to optimize for cosmological constraining power and incorporating an array of novel quality cuts to identify and remove residual contamination. This sample comes from the full six years of observations from the Dark Energy Survey. We present measurements of the two-point angular clustering ($w(θ)$) of 9,186,205 galaxies distributed over 4031 sq. degrees and in six tomographic redshift bins centered at $\bar{z}\approx$ [0.31, 0.44, 0.62, 0.78, 0.90, 1.01]. These measurements are used as part of the 3$\times$2pt and other DES Y6 legacy cosmological analyses in companion works. We describe the battery of null tests and mitigation schemes implemented to address observational, astrophysical, and methodological systematics in the analysis. The resulting $w(θ)$ measurements have a S/N = 149 (90.2 for linear scales only), which we use to place galaxy-clustering-only constraints on the matter density of the Universe, $Ω_m=0.311^{+0.023}_{-0.035}$, and amplitude of galaxy clustering in each redshift bin, $b_iσ_8=[1.16^{+0.04}_{-0.06},\ 1.40^{+0.04}_{-0.06},\ 1.57^{+0.04}_{-0.06},\ 1.59^{+0.04}_{-0.05},\ 1.50^{+0.04}_{-0.05},\ 1.74^{+0.06}_{-0.08}]$.

Weaverdyck, N. [BCCP, Berkeley; UC, Berkeley; LBL,↗
DOE OSTI2020

Materials Data on Tc2O7 by Materials Project

Tc2O7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Tc2O7 clusters. Tc7+ is bonded to four O2- atoms to form corner-sharing TcO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.87 Å) Tc–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom.

36 MATERIALS SCIENCE↗