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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSi2Pd3 by Materials Project

NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.

36 MATERIALS SCIENCE↗
NASA NTRS2026

X-Ray Polarization of Z-Type Neutron Star Low-Mass X-Ray Binaries II. Spectropolarimetric Analysis

IXPE has provided for the first time detailed energy- and time-resolved X-ray polarimetry of Z-type neutron star low-mass X-ray binaries (NS-LMXBs) as they move along their color-color diagrams (CCDs). These sources can reach the highest polarization observed for NS-LXMBs in the 2–8 keV range when they move along the horizontal branch. In a previous paper, we characterized the spectral state of a sample of Z-sources using the CCD and estimated the polarization with model-independent analysis. Here, we present detailed spectropolarimetric analysis for each source on each branch using data from IXPE, NICER, and NuSTAR. The continuum X-ray emission of all the sources is well described with a combination of thermal accretion disk emission plus a harder Comptonized component. In addition, reflection features, in particular the relativistically broadened Fe Kα line, are observed for our sources, except GX 5–1. For most of the sources and branches, the main contribution to the X-ray emission and polarization is due to Comptonization: moving from the horizontal branch (HB) to the normal branch (NB), the polarization degree (PD) in the 2–8 keV band varies from about 6% to 3–4%, while the PD is loosely constrained in the flaring branch (FB), due to the shorter exposures. These PD values are significantly higher than theoretical expectations for typical spreading or boundary layer configurations. The polarization of the disk is generally lower (below 3%) but still higher than predictions for an electron scattering-dominated, plane-parallel atmosphere above the disk observed at the corresponding inclination. Moreover, the polarization angle (PA) of the disk seems to be significantly misaligned and not perpendicular to that of Comptonization. We find no correlation between the polarization signal and the inclination, nor with the contribution of reflected photons throughout the Z-track.

accretion↗
DOE OSTI2020

Materials Data on MnGe2Pd3 by Materials Project

Pd2(MnPd)Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to six Pd and four equivalent Ge atoms. There are a spread of Mn–Pd bond distances ranging from 2.78–2.85 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Mn–Ge bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Mn and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.54–2.58 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Mn and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.62 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.50–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Mn and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgPd2 by Materials Project

Tb2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.00 Å. Tb is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Tb–Pd bond lengths. Pd is bonded in a 8-coordinate geometry to two equivalent Mg and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgPd2 by Materials Project

Sm2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.07 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.93 Å) and four longer (3.07 Å) Sm–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgPd2 by Materials Project

Pr2Pd2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 3.06 Å. Pr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.99 Å) and four longer (3.13 Å) Pr–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Pd atom. The Pd–Pd bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU4(Cu4Pd)5 by Materials Project

U4Th(PdCu4)5 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.01 Å) and three longer (3.05 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.91–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.07 Å) and one longer (3.08 Å) U–Pd bond lengths. There are three shorter (2.93 Å) and nine longer (2.94 Å) U–Cu bond lengths. In the third U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.03 Å) and three longer (3.06 Å) U–Pd bond lengths. There are nine shorter (2.93 Å) and three longer (2.94 Å) U–Cu bond lengths. In the fourth U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.92–2.94 Å. Th is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.09 Å) and one longer (3.14 Å) Th–Pd bond lengths. There are a spread of Th–Cu bond distances ranging from 2.94–3.00 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent U, one Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.84–2.96 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one U, three equivalent Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.93–3.03 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are six shorter (2.92 Å) and six longer (2.94 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.53 Å. In the second Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.52 Å. In the third Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the fourth Cu site, Cu is bonded to two equivalent U, one Th, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuThU2Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded to one U, two equivalent Th, three Pd, and six Cu atoms to form CuTh2UCu6Pd3 cuboctahedra that share corners with eighteen CuU3Cu6Pd3 cuboctahedra, edges with six CuThU2Cu6Pd3 cuboctahedra, and faces with eighteen CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.57 Å. In the sixth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the seventh Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the eighth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Th, three equivalent Pd, and six Cu atoms to form CuTh3Cu6Pd3 cuboctahedra that share corners with eighteen CuThU2Cu6Pd3 cuboctahedra, edges with six equivalent CuTh3Cu6Pd3 cuboctahedra, and faces with eighteen CuThU2Cu6Pd3 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pd by Materials Project

Ca3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.42 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Ca–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Pd by Materials Project

Yb3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.93–3.39 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.86 Å) and one longer (2.92 Å) Yb–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pd by Materials Project

Y3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Y3Pd sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.89 Å) and one longer (2.95 Å) Y–Pd bond lengths. In the second Y site, Y is bonded in a 2-coordinate geometry to two equivalent Pd atoms. There are one shorter (2.87 Å) and one longer (2.93 Å) Y–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydroxy-substituted electron deficient Pd porphyrin cofactors illuminate ultrafast proton transfer reactions

Coordinated electron and proton movement drive bioenergetic functions. Relative to electron transfer reactions, tracking proton transport over fast-to-ultrafast time scales is challenging. Optical resolution of proton transfer dynamics can take advantage of chromophoric photoacids that not only trigger proton migration upon photoexcitation, but produce distinct spectroscopic changes associated with protonation/deprotonation. Here, in this work, we report the design of a hydroxy-substituted electron deficient Pd porphyrin, PPd(C 6 F 5 ) 3 OH; upon photoexcitation, the acidity constant of this weak acid (pKa = 6.49) dramatically drops (pKa* = 0.97). Electronic excitation of PPd(C 6 F 5 ) 3 OH triggers an ultrafast proton transfer reaction (PPd(C 6 F 5 ) 3 OH +:B + hυ → 1[PPd(C 6 F 5 ) 3 OH]* +:B → 1 [PPd(C 6 F 5 ) 3 O]−* + HB + ; τ PT = 342 fs) to a H-bonded base (B) in solution. Both PPd(C 6 F 5 ) 3 OH and its conjugate anion PPd(C 6 F 5 ) 3 O − exhibit distinct vis-NIR spectral features for their respective ground and excited states. Because the electroni-cally excited triplet lifetimes of these species exceed tens of microseconds, the PPd(C 6 F 5 ) 3 OH photoacid defines an ideal cofactor to probe light-triggered proton release and track long-range proton migration in protein environments.

Palladium↗
DOE OSTI2020

Materials Data on BiPd by Materials Project

PdBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to two equivalent Pd and six equivalent Bi atoms. Both Pd–Pd bond lengths are 2.90 Å. All Pd–Bi bond lengths are 2.88 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAlPd2 by Materials Project

YPd2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. There are six shorter (2.98 Å) and two longer (3.02 Å) Y–Pd bond lengths. Pd is bonded in a 7-coordinate geometry to four equivalent Y and three equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. Al is bonded in a 6-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Metal-silicate Partitioning of Re, Ru, Pt, Os, Ti, Nb, and Ta in Reduced Differentiated Planetary Bodies

Siderophile (iron-loving) elements are strongly fractionated during differentiation of planetary bodies into core and mantle [1]. Because the fractionation is controlled by the pressure, temperature, redox conditions, and composition, this group of elements can provide important constraints on the conditions of accretion and core formation in early solar system bodies (planetesimals) and planets (Earth, Mercury, Venus)[2]. At the reducing conditions thought to prevail in the early solar system, Si is known to alloy with FeNi metallic liquids (e.g., [3]) affecting the activity coefficients of siderophile elements in FeNi liquids and thus ultimately their detailed partitioning between metal and silicate melt. The effect of Si can be significant for some siderophile elements, as demonstrated previously by (e.g., [4]: Ni, Co; [5,6]: Ge, As, Sb, Pd, Pt, Au). The effect of Si has not yet been determined for several key groups of siderophile elements including the highly siderophile Re, Ru and Os, and the weakly siderophile Ta, Nb, and Ti. Here, we report new experiments designed to quantify the effect of Si on the partitioning of Re, Pt, Os, Ru, Ti, Ta and Nb between metal and silicate melts. The results will be used to evaluate metal/silicate equilibrium for Nb, Ta, Ti and Nb/Ta ratios in planetary mantles, mantle concentrations of Ru, Re, Pt, Os during accretion, the evolution of Re/Os, Pt/Os ratios in magma oceans, and the role of late veneer in establishing Re and Ru abundances in the terrestrial mantle.

core formation↗
DOE OSTI2020

Materials Data on Yb4MgPd by Materials Project

MgYb4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Yb bond distances ranging from 3.49–3.72 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 3.58 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Pd atoms. Both Yb–Pd bond lengths are 2.93 Å. In the third Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Yb–Pd bond lengths are 2.94 Å. Pd is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgPd by Materials Project

MgSm4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pd atoms. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pd bond lengths are 2.92 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pd bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pd atoms. All Sm–Sm bond lengths are 3.66 Å. Both Sm–Pd bond lengths are 3.65 Å. Pd is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Pd5 by Materials Project

Mn3Pd5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are four shorter (2.62 Å) and four longer (2.75 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.73–2.79 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn atoms to form distorted edge-sharing PdMn4 cuboctahedra. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Mn atoms. In the third Pd site, Pd is bonded in a 6-coordinate geometry to six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Pd3 by Materials Project

La7Pd3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pd atoms. All La–Pd bond lengths are 3.04 Å. In the second La site, La is bonded in a distorted water-like geometry to two equivalent Pd atoms. Both La–Pd bond lengths are 2.98 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are two shorter (3.01 Å) and one longer (3.13 Å) La–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to six La atoms.

36 MATERIALS SCIENCE↗