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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrO4 by Materials Project

SrO4 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one SrO4 cluster. Sr is bonded in a linear geometry to two equivalent O atoms. Both Sr–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H19C6I2NCl4 by Materials Project

C6P2NH19ICl2ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2NH19ICl2 clusters and four ICl2 clusters. In each C6P2NH19ICl2 cluster, there are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.78 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fourth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the fifth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.33- site, C+3.33- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. In the second P5+ site, P5+ is bonded to three C+3.33- and one N3- atom to form corner-sharing PC3N tetrahedra. The P–N bond length is 1.68 Å. N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.14 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.64 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one H1+ and one I1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom. In each ICl2 cluster, I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.61 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3N4 by Materials Project

Pb3N4 is beta Polonium structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Pb3N4 clusters. Pb4+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Pb–N bond lengths are 2.43 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to two equivalent Pb4+ and one N3- atom. The N–N bond length is 1.34 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Combinatorial Exploration and Mapping of Phase Transformation in a Ni–Ti–Co Thin Film Library

Combinatorial synthesis and high-throughput characterization of a Ni–Ti–Co thin film materials library are reported for exploration of reversible martensitic transformation. The library was prepared by magnetron co-sputtering, annealed in vacuum at 500 °C without atmospheric exposure, and evaluated for shape memory behavior as an indicator of transformation. Composition, structure, and transformation behavior of the 177 pads in the library were characterized using high-throughput wavelength dispersive spectroscopy (WDS), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and four-point probe temperature-dependent resistance (R(T)) measurements. A new, expanded composition space having phase transformation with low thermal hysteresis and Co > 10 at. % is found. Unsupervised machine learning methods of hierarchical clustering were employed to streamline data processing of the large XRD and XPS data sets. Through cluster analysis of XRD data, we identified and mapped the constituent structural phases. Finally, composition–structure–property maps for the ternary system are made to correlate the functional properties to the local microstructure and composition of the Ni–Ti–Co thin film library.

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

Materials Data on SmBiO4 by Materials Project

SmO2BiO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two BiO2 clusters and two SmO2 clusters. In each BiO2 cluster, Bi5+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) Bi–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In each SmO2 cluster, Sm3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.95 Å) Sm–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sm3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Molecular Origin of Nanoscale Anion Ordering of LiTFSI Electrolytes Revealed through SAXS/WAXS and Molecular Dynamics Simulations

Recent developments in “water-in-salt” electrolytes have precipitated a renewed effort to study imide-based electrolytes. While previous small-/wide-angle X-ray scattering (SAXS/WAXS) studies have attributed the emergence of a low-Q peak in the SAXS profile of aqueous LiTFSI electrolytes to nanometer-scale anion clustering, a molecular-level understanding of the root of these clusters remains unclear. Here, in this study, we combined molecular dynamics simulations and SAXS/WAXS to study the solvation structures of LiTFSI in acetonitrile, methanol, and water. We concluded that hydrogen bonding in water and MeOH stabilizes anion clusters, while nonpolar methyl groups on methanol and acetonitrile interrupt the nanoscale ordering of TFSI anions. This causes LiTFSI in water and MeOH electrolytes to exhibit two low-Q SAXS profile peaks while LiTFSI in acetonitrile exhibits only a single peak below Q = 1 Å –1 . These findings shed light on the underlying molecular origins of nanoscale anion clusters, which may help in the design of the next generation of electrolyte chemistries.

Trojanowski, Lucas [Univ. of Michigan, Ann Arbor, ↗
DOE OSTI2020

Materials Data on As2Se3(NF6)2 by Materials Project

N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(BrO)2 by Materials Project

(ZnBr3)2Zn(H2O)6 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two ZnBr3 clusters and two zinc hexahydrate molecules. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe(OF2)3 by Materials Project

XeO3AsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeO3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeO3 cluster, Xe is bonded in a 3-coordinate geometry to three O atoms. There is one shorter (1.86 Å) and two longer (1.93 Å) Xe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCl3 by Materials Project

TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta3+ is bonded to five Cl1- atoms to form corner-sharing TaCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.44 Å) Ta–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3S by Materials Project

SH3 is High-temperature superconductor structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two SH3 clusters. there are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.48 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.41 Å. S1- is bonded in a distorted T-shaped geometry to three H+0.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Chemical and morphological evolution of hybrid conversion coatings in low-Earth orbit space environment

Understanding how protective coatings respond to the harsh low-Earth orbit (LEO) environment is essential for ensuring the safety, longevity, and cost-effectiveness of spacecraft. In particular, identifying environmentally friendly, non-chromate alternatives that can maintain performance under such conditions has both technological and regulatory significance. This study investigates the environmental stability of zirconium-based hybrid conversion coatings with Cu additives (Cu10 and Cu20) applied to cold-rolled steel, tested in the Materials International Space Station Experiment (MISSE) outside the International Space Station (ISS). Chemical and morphological analyses were carried out using a combination of electron microscopy and X-ray spectroscopy techniques, including scanning electron microscopy (SEM), scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy (STEM-EDS), X-ray photoelectron spectroscopy (XPS), and X-ray absorption near-edge structure (XANES) spectroscopy. After exposure outside the ISS, all coatings remained structurally intact, with all exhibiting a uniform Zr-rich matrix and embedded Cu-rich clusters, while a thin Si-rich surface layer developed from interaction with space environments. Depth-resolved XPS showed a layered structure with CuO on the surface, Cu 2 O, and partial Zr(IV) reduction near Cu-rich sites, evidence of Atomic Oxygen (AO)-driven surface oxidation. These results demonstrate that Cu–Zr coatings maintain their chemical integrity and microstructure in harsh space environments, offering a non-chromate alternative for long-term aerospace protection. These insights provide valuable guidance for developing next-generation protective coatings that combine environmental sustainability with the reliability required for future aerospace and orbital applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrF6 by Materials Project

IrF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IrF6 clusters. Ir is bonded in an octahedral geometry to six F atoms. All Ir–F bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast optical melting of trimer superstructure in layered 1T′-TaTe2

Abstract Quasi-two-dimensional transition-metal dichalcogenides are a key platform for exploring emergent nanoscale phenomena arising from complex interactions. Access to the underlying degrees-of-freedom on their natural time scales motivates the use of advanced ultrafast probes sensitive to self-organised atomic-scale patterns. Here, we report the ultrafast investigation of TaTe 2 , which exhibits unique charge and lattice trimer order characterised by a transition upon cooling from stripe-like chains into a (3 × 3) superstructure of trimer clusters. Utilising MeV-scale ultrafast electron diffraction, we capture the photo-induced TaTe 2 structural dynamics – exposing a rapid ≈ 1.4 ps melting of its low-temperature ordered state followed by recovery via thermalisation into a hot cluster superstructure. Density-functional calculations indicate that the initial quench is triggered by intra-trimer Ta charge transfer which destabilises the clusters, unlike melting of charge density waves in other TaX 2 compounds. Our work paves the way for further exploration and ultimately rapid optical and electronic manipulation of trimer superstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on N2F by Materials Project

FN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight FN2 clusters. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one N+0.50+ atom. The N–N bond length is 1.12 Å. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one N+0.50+ and one F1- atom. The N–F bond length is 1.98 Å. F1- is bonded in a single-bond geometry to one N+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTlO14 by Materials Project

NbO12TlO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight NbO12 clusters and one TlO2 framework. In each NbO12 cluster, Nb is bonded in a cuboctahedral geometry to twelve equivalent O atoms. All Nb–O bond lengths are 2.21 Å. O is bonded in a 1-coordinate geometry to one Nb and two equivalent O atoms. Both O–O bond lengths are 1.82 Å. In the TlO2 framework, Tl is bonded to four equivalent O atoms to form corner-sharing TlO4 tetrahedra. All Tl–O bond lengths are 2.36 Å. O is bonded in a linear geometry to two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2020

Materials Data on Ta2H4O7 by Materials Project

H4OTa2O6 is Upper Bainite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight H4O clusters and one TaO3 framework. In each H4O cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. O2- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗