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1,044 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PaInO4 by Materials Project

PaInO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.33 Å. O2- is bonded to two equivalent Pa5+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing OPa2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InI6 by Materials Project

(K)2KInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KInI6 framework. In the KInI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.93 Å. I1- is bonded in a linear geometry to one K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3In2(GaO4)3 by Materials Project

La3In2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.49 Å) and four longer (2.61 Å) La–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All In–O bond lengths are 2.20 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one In3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInO3 by Materials Project

NdInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Nd–O bond lengths are 2.94 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaInBr6 by Materials Project

K2NaInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.96 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form distorted MgSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra. All Mg–Se bond lengths are 2.62 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent MgSe4 trigonal pyramids. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgSnSe4 by Materials Project

AgInSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.70 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb3F18 by Materials Project

InSb3F18 crystallizes in the trigonal P-3c1 space group. The structure is one-dimensional and consists of one InSb3F18 ribbon oriented in the (0, 0, 1) direction. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All In–F bond lengths are 2.13 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sb–F bond distances ranging from 1.87–2.06 Å. There are three 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 bent 150 degrees geometry to one In3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2InOsO6 by Materials Project

Sr2OsInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.90 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Os5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaInTc2 by Materials Project

PaTc2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.90 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent In3+ atoms. All Tc–In bond lengths are 2.90 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2InF6 by Materials Project

CsK2InF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.47 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Cs1+, four equivalent K1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3In2(GaO4)3 by Materials Project

Y3In2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.47 Å) Y–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All In–O bond lengths are 2.18 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one In3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KInI6 by Materials Project

Cs2KInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.49 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.94 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaInO4 by Materials Project

PaInO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.33 Å. O2- is bonded to two equivalent Pa5+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing OPa2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Photochemistry of Hypervalent Iodoazide Derivatives

The photochemical properties and reaction mechanisms of a series of hypervalent iodoazide compounds (R–IN3) were investigated, with substituents (−CH 3 , −H, −CF 3 ) tuning the electronic density of the phenyl ring. With the help of UV irradiation, ultrafast time-resolved spectroscopy, and density functional theory (DFT) calculations, we elucidated the mechanisms of azide radical (N 3 • ) release and its subsequent reactivity. UV–vis spectroscopy reveals that the photoconversion rates follow the trend CH3 > H > CF3, aligning with DFT-calculated ΔG values for ring-opening transitions. Homolytic cleavage of the I–N bond is identified as the dominant pathway for N3• generation upon UV irradiation, occurring within 400 fs. The released azide radicals react with the solvent molecules, while the iodo radical R–I C • fragments undergo a thermodynamically uphill lactone ring-opening (RO) reaction and subsequent hydrogen atom abstraction from the solvent to form carboxylic acids R–I–COOH, as validated by NMR and IR spectroscopy. The study also highlights the role of substituents in influencing reaction kinetics and intermediate stability, with electron-donating groups accelerating the release of the N 3 • species. This work bridges experimental observations with computational predictions, offering a foundation for future advancements in azide-based reactions and materials.

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

CeO2 Nanoparticle Doping as a Probe of Active Site Speciation in the Catalytic Hydrolysis of Organophosphates

Organophosphate hydrolysis is important for degrading environmentally harmful compounds and recovering phosphate ions in biological molecules. CeO2 nanocrystals have been well-studied for dephosphorylation via hydrolysis owing to the accessible and tunable distribution of Ce3+ and Ce4+ ions. However, there remains uncertainty in the literature regarding which surface defect properties direct catalytic activity, such as the Ce3+/Ce4+ distribution, oxygen vacancies, faceting, and dopants, and to what degree they contribute to efficient hydrolysis. Trivalent (M3+) dopants serve as a tool for manipulating defects, including the concentration of Ce3+ and oxygen vacancies, thereby influencing the hydrolytic activity of CeO2. Herein, trivalent metal ions (M = Y3+, Cr3+, In3+, and Gd3+) were employed to modulate the active sites on the CeO2 nanocrystal surface, and the effects of each metal dopant on the cerium oxide active sites for organophosphate hydrolysis were investigated. M-doped CeO2 nanoparticles were synthesized via hydrothermal methods, followed by annealing to remove ligands and prime the nanocrystal surface for catalysis. Catalytic performance was evaluated using dimethyl-p¬-nitrophenyl phosphate (DMNP) as a model organophosphate substrate, with degradation monitored over time using UV-visible absorption spectroscopy. Powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy revealed successful doping of CeO2 in all cases, albeit with distinctive characteristics demonstrating how M3+ dopants affect catalysis. We show that CeO2 exhibits high sensitivity to dopants that generate lattice strain, Ce3+ ions, and oxygen vacancy defects. Consequently, achieving high catalytic efficiency within CeO2 requires a balanced active site ensemble, wherein defects are maintained at optimal concentrations and distributions on the nanocrystal surface.

Miura-Stempel, Emily L.↗
DOE OSTI2022

Synthesis, Crystal and Electronic Structure of the New Ternary Compound Ca3InAs3

Crystals of a new ternary compound in the Ca-In-As family, Ca3InAs3, have been successfully synthesized via flux growth techniques. This is only the third known compound between the respective elements. As elucidated by single-crystal X-ray diffraction measurements, Ca3InAs3 crystallizes in the orthorhombic space group Pnma (No. 62, Pearson symbol oP28) with unit cell parameters a = 12.296(2) Å, b = 4.2553(7) Å, and c = 13.735(2) Å. The smallest building motifs of the structure are InAs4 tetrahedra, which are connected to one another by shared As corners, forming infinite [InAs2As2/2] chains. The latter propagate along the crystallographic b-axis. The As-In-As bond angles within the InAs4 tetrahedra deviate from the ideal 109.5° value and range from 98.12(2)° to 116.53(2)°, attesting to a small distortion from the regular tetrahedral geometry. Electronic structure calculations indicate the opening of a bandgap, consistent with the expected (Ca2+)3(In3+)(As3–)3 formula breakdown based on conventional oxidation numbers. The calculations also show that the Ca–As interactions are an intermediate between covalent and ionic, while providing evidence of strong covalent features of the In–As interactions. Weak s-p hybridization of In states was observed, supporting the experimentally found deviation of the InAs4 moiety from the ideal tetrahedral symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chemical Diversity of Oligomers in Biomass Fast Pyrolysis Oils, Part 2: Heavy Lignin-Derived Molecules and Highly Dehydrated Sugars from Dichloromethane-Insoluble Pyrolytic Lignin

Here, this paper, the second in a series, investigates the water-insoluble, dichloromethane (DCM)-insoluble residue of BTG pyrolysis oil, also known in the literature as high-molecular-weight pyrolytic lignin (HMW-PL). HMW-PL accounts for 9.2 wt % of the original bio-oil, which is known to increase upon aging and contribute to coke formation during bio-oil upgrading. Understanding its composition is crucial for managing pyrolysis oil during the processing. The HMW-PL was fractionated using a silica gel column with solvents of increasing polarity: ethyl acetate (EA), acetone (AC), isopropanol (ISO), and methanol (MeOH), yielding 49.2, 19.9, 8.2, and 8.1 wt %, respectively. Each subfraction was characterized by UV-fluorescence, FTIR, HSQC NMR, and (−)APCI-FT-Orbitrap MS. Analysis revealed that the EA subfraction primarily contained aromatic dimers (C 19 –C 20 ) and trimers (C 17 –C 13 ), while the MeOH subfraction was rich in oxygenated aliphatic monomers (C 8 –C 16 ) likely derived from sugar dehydration products. The resulting fractions were further separated via preparatory HPLC. Fifty-five candidate molecular structures were proposed based on the Orbitrap MS data, supported by UV-fluorescence, FTIR, and NMR results. This fractionation strategy defined four distinct subfractions, enabling the proposal of surrogate molecular structures and advancing the molecular-level understanding of the HMW-PL fraction in the pyrolysis bio-oil.

High-Molecular-Weight PL↗