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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
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DOE OSTI2020

Materials Data on Cs2Bi2Pd by Materials Project

Cs2PdBi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are two shorter (3.98 Å) and four longer (4.39 Å) Cs–Bi bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two equivalent Pd and six equivalent Bi atoms. Both Cs–Pd bond lengths are 3.46 Å. There are two shorter (4.01 Å) and four longer (4.14 Å) Cs–Bi bond lengths. Pd is bonded to two equivalent Cs and four equivalent Bi atoms to form distorted face-sharing PdCs2Bi4 octahedra. All Pd–Bi bond lengths are 2.79 Å. Bi is bonded in a 4-coordinate geometry to six Cs, two equivalent Pd, and one Bi atom. The Bi–Bi bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdSe2 by Materials Project

K2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.42 Å) and four longer (3.44 Å) K–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te2Pd by Materials Project

Rb2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.71 Å) and four longer (3.79 Å) Rb–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PdSe2 by Materials Project

Rb2PdSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.55 Å) and four longer (3.56 Å) Rb–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.53 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te2Pd by Materials Project

K2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.59 Å) and four longer (3.68 Å) K–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdS2 by Materials Project

K2PdS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) K–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

HamLib: A Library of Hamiltonians for Benchmarking Quantum Algorithms and Hardware

For a considerable time, large datasets containing problem instances have proven valuable for analyzing computer hardware, software, and algorithms. One notable example of the value of large datasets is ImageNet [1], a vast repository of images that has been instrumental in testing numerous deep learning packages. Similarly, in the domain of computational chemistry and materials science, the availability of extensive datasets such as the Protein Data Bank [2], the Materials Project [3], and QM9 [4] has greatly facilitated the evaluation of new algorithms and software approaches, while also promoting standardization within the field. These well-defined datasets and problem instances, in turn, serve as the foundation for creating benchmarking suites like MLPerf [5] and LINPACK [6], [7]. These suites enable fair and rigorous comparisons of different methodologies and solutions, fostering continuous advancements in various areas of computer science and beyond.

Sawaya, Nicolas PD↗
DOE OSTI2026

Magnetic and EPR Spectroscopic Studies of Thiolate Bridged Divalent Ni, Pd, and Pt Ions Capped with VO(N 2 S 2 ) Metalloligands

Reactions of the metallodithiolate complex VO(bme-dach) (hereafter abbreviated as V, where bme-dach = N,N ′-bis(2-mercaptoethyl)-1,4-diazacycloheptane) with [Pd II (CH 3 CN) 4 ](BF 4 ) 2 and [Pt II (CH 3 CN) 4 ](BF 4 ) 2 yield the V–M–V trimetallic compounds [VPdV](BF 4 ) 2 (2) and [VPtV](BF 4 ) 2 (3). Reaction of a similar metalloligand, VO(bme-daco) (hereafter abbreviated as V′ where bme-daco = N,N′-bis(2-mercaptoethyl)-1,5-diazacyclooctane) with [Ni II (CH 3 CN) 6 ](BF 4 ) 2 afforded the related salt [V′NiV′](BF 4 ) 2 (1). X-ray structural analyses revealed that cations in 1, 2, and 3 adopt a stairstep C 2h structure consisting of two terminal VO(N 2 S 2 ) moieties bridged via thiolate sulfur to the group 10 metal ions. Weak ferromagnetic superexchange coupling (J = 0.282 cm –1 for 1, 0.954 cm –1 for 2, and 1.372 cm –1 for 3) was observed between the two S = 1/2 V IV centers separated by distances in the range of 5.9–6.3 Å, with J values varying following the order Ni < Pd < Pt. Frozen-solution EPR spectra measured on the more soluble [BArF 24 ] − (BArF 24 – = tetrakis((3,5-trifluoromethyl)phenyl)borate) analogues revealed that the [VPtV] 2+ cation exhibits a 15-line hyperfine splitting of 225 MHz at g = 4 in parallel mode, confirming exchange coupling between the two 51 V, I = 7/2 nuclei. Density-functional theory (DFT) calculations indicate an S = 1 ground state for 1–3. These results demonstrate that the choice of paramagnetic metallodithiolate ligand and diamagnetic bridge in such trimetallic species influences the sign and magnitude of magnetic interactions.

anions↗
DOE OSTI2020

Materials Data on K2As2Pd by Materials Project

K2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.46 Å) and four longer (3.71 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.38 Å) and four longer (3.56 Å) K–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2P2Pd by Materials Project

K2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.30 Å) and four longer (3.49 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.39 Å) and four longer (3.69 Å) K–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2As2Pd by Materials Project

Cs2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.78 Å) and four longer (3.83 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.69 Å) and four longer (4.03 Å) Cs–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2P2Pd by Materials Project

Cs2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are four shorter (3.73 Å) and two longer (3.74 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.66 Å) and four longer (3.98 Å) Cs–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2P2Pd by Materials Project

Rb2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.46 Å) and four longer (3.63 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.50 Å) and four longer (3.82 Å) Rb–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2As2Pd by Materials Project

Rb2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.55 Å) and four longer (3.69 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.59 Å) and four longer (3.86 Å) Rb–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Large anomalous Hall conductivity induced by spin chirality fluctuation in an ultraclean frustrated antiferromagnet PdCrO 2

Magnetic frustration, realized in the special geometrical arrangement of localized spins, often promotes topologically nontrivial spin textures in the real space and induces significantly large unconventional Hall responses. This spin Berry curvature effect in itinerant frustrated magnets mainly works with a static spin order, limiting the effective temperature range below the magnetic transition temperature and yielding the typical anomalous Hall conductivity below ~ 10 3 Ω -1 cm -1 . Here we show that an ultraclean triangular-lattice antiferromagnet PdCrO 2 exhibits a large anomalous Hall conductivity up to ~ 10 6 Ω -1 cm -1 in the paramagnetic state, which is maintained far above the Neel temperature (T N ) up to ~ 4T N . The reported enhancement of anomalous Hall response above T N is attributed to the skew scattering of highly mobile Pd electrons to fluctuating but locally-correlated Cr spins with a finite spin chirality. Our findings point at an alternative route to realizing high-temperature giant anomalous Hall responses, exploiting magnetic frustration in the ultraclean regime.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb3Pd by Materials Project

LaPdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.57 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.83 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.05 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Pd2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNdPdO3 by Materials Project

KNdPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Order-of-magnitude laser imprint reduction using pre-expanded high-Z coatings on targets driven by a third harmonic Nd:glass laser

A hybrid early time x-ray drive followed by conventional laser direct drive obtained by utilizing a thin high-Z overcoat on plastic ablator targets has proven to be very effective at reducing laser imprint in experiments driven by the Nike krypton-fluoride laser. An inherent low level laser prepulse from that laser system heated and expanded the coating prior to the main pulse. Here, we report on results using a frequency tripled Nd:glass laser system (Omega EP) where the inherent prepulse was several orders of magnitude smaller. By applying a separate prepulse, these experiments allowed us to test if the prepulse is important for mitigating imprint with the high-Z layer. The results show that the high-Z coating is much more effective at reducing laser imprint when it is pre-expanded, in this case, by an externally generated low level soft x-ray prepulse of ∼10 J/cm2. With the x-ray prepulse, laser imprint at spatial wavelengths below 100 μm was reduced by an order of magnitude, similar to that observed with the laser prepulse on Nike. Furthermore, the experiments here establish that high-Z coating is effective in reducing imprint even in the case of a fixed speckle pattern. Rayleigh–Taylor-amplified laser imprint and high-Z layer dynamics were measured using through-foil and side-on x-ray radiography. Pre-expansion times from 30 down to 6 ns were effective, potentially compatible with laser prepulse generation using existing NIF and OMEGA front ends; however, temporal beam smoothing appears to be necessary for the laser prepulse that directly illuminates the high-Z coating. The highest imprint reduction is observed for Pd and Au coatings of at least 400 Å thickness; thicknesses down to 200 Å show a reduction in imprint with an adjusted prepulse.

Karasik, Max (ORCID:0000000162354670)↗