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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DyZnPd by Materials Project

DyPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (2.97 Å) Dy–Pd bond lengths. There are two shorter (3.15 Å) and four longer (3.23 Å) Dy–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.79 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Dy and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Y by Materials Project

Dy3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Y atoms to form DyDy8Y4 cuboctahedra that share corners with four equivalent YDy12 cuboctahedra, corners with fourteen equivalent DyDy8Y4 cuboctahedra, edges with six equivalent YDy12 cuboctahedra, edges with twelve equivalent DyDy8Y4 cuboctahedra, faces with four equivalent YDy12 cuboctahedra, and faces with sixteen equivalent DyDy8Y4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.53–3.63 Å. There are two shorter (3.53 Å) and two longer (3.62 Å) Dy–Y bond lengths. Y is bonded to twelve equivalent Dy atoms to form YDy12 cuboctahedra that share corners with six equivalent YDy12 cuboctahedra, corners with twelve equivalent DyDy8Y4 cuboctahedra, edges with eighteen equivalent DyDy8Y4 cuboctahedra, faces with eight equivalent YDy12 cuboctahedra, and faces with twelve equivalent DyDy8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Hg by Materials Project

Dy3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Hg atoms to form distorted DyDy8Hg4 cuboctahedra that share corners with twelve equivalent DyDy8Hg4 cuboctahedra, edges with eight equivalent HgDy12 cuboctahedra, edges with sixteen equivalent DyDy8Hg4 cuboctahedra, faces with four equivalent HgDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Hg4 cuboctahedra. All Dy–Dy bond lengths are 3.40 Å. All Dy–Hg bond lengths are 3.40 Å. Hg is bonded to twelve equivalent Dy atoms to form HgDy12 cuboctahedra that share corners with twelve equivalent HgDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Hg4 cuboctahedra, faces with six equivalent HgDy12 cuboctahedra, and faces with twelve equivalent DyDy8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Water Interplays during Dysprosium Electrodeposition in Pyrrolidinium Ionic Liquid: Deconvoluting the Pros and Cons for Rare Earth Metallization

The electrochemical production of rare earth metals (REMs) in ionic liquids (ILs) has received much attention as a promising, sustainable and replacement to the molten salt electrolysis. Water additives have been recently suggested as a strategy to overcome the limitations of the ionic liquid process, but without complete assessment of its overall viability for the REMs production. In this regard, a full investigation of water impact on dysprosium (Dy) electrodeposition in pyrrolidinium triflate (BMPyOTf) ionic liquid was carried out. Water introduction was revealed to involve an interplay of implications on the electrodeposition process, including coordination, speciation, reduction pathways, interfacial dynamics, nucleation and metal stability and purity. In highly dry conditions, the reduction occurs at very negative potentials (-3.3V) in a consecutive pathway, resulting in negligible metal electrodeposition (low rate and efficiency) at the electrode surface. Initial water introduction (<30% molar fraction) leads to partitioning of the Dy complex between water and IL coordinated speciation, giving rise to an additional wave at more positive potentials (-2.4V). Probing and quantification of the heterogeneous Dy speciation by spectroscopic analyses enabled the uncovering of the reduction mechanism and accurate evaluation of the mass transport properties. While lowering the reduction thermodynamics, water addition also improved the nucleation, deposition rate and faradaic efficiency. In spite of these benefits, stripping voltammetric analysis also indicated substantial chemical reactivity of the deposited Dy metal with water additives and/or electrolyte components, under extended timescales. Surface characterization of the obtained product confirmed limited Dy metal stability (mostly oxidized/fluorinated) and purity (~60%) in the studied system. Moreover, high water introduction (>30% molar fraction) was shown to trigger a fast hydrogen evolution reaction (HER), downgrading the robustness of system efficiency. We report the overall impact of water additives seems to engender both promoting and mitigating effects on the Dy electrodeposition process, making the case for more innovative strategies to be sought.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mediating Photochemical Reaction Rates at Lewis Acidic Rare Earths by Selective Energy Loss to 4f-Electron States

Manifesting chemical differences in individual rare earth (RE) element complexes is challenging due to the similar sizes of the tripositive cations and the corelike 4f shell. In this work, we disclose a new strategy for differentiating between similarly sized Dy 3+ and Y 3+ ions through a tailored photochemical reaction of their isostructural complexes in which the f-electron states of Dy 3+ act as an energy sink. Complexes RE(hfac) 3 (NMMO) 2 (RE = Dy (2-Dy) and Y (2-Y), hfac = hexafluoroacetylacetonate, and NMMO = N-methylmorpholine-N-oxide) showed variable rates of oxygen atom transfer (OAT) to triphenylphosphine under ultraviolet (UV) irradiation, as monitored by 1 H and 19 F NMR spectroscopies. Ultrafast transient absorption spectroscopy (TAS) identified the excited state(s) responsible for the photochemical OAT reaction or lack thereof. Competing sensitization pathways leading to excited-state deactivation in 2-Dy through energy transfer to the 4f electron manifold ultimately slows the OAT reaction at this metal cation. The measured rate differences between the open-shell Dy 3+ and closed-shell Y 3+ complexes demonstrate that using established principles of 4f ion sensitization may deliver new, selective modalities for differentiating the RE elements that do not depend on cation size.

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

Magnetic Blocking in Fluoflavine Radical-Bridged Dilanthanide Complexes

Magnetic exchange coupling is difficult to foster in polynuclear lanthanide (Ln) complexes and poorly understood. While coupling Ln ions through closed-shell ligands is inherently weak due to the contracted 4f orbitals, placing open-shell ligands instead has proven to promote orders of magnitude stronger coupling, giving rise to single-molecule magnets (SMMs) innate to real magnetic memory effect in the case of the anisotropic Ln ions. Notably, the impact of radical bridges with differing oxidation states on magnetic blocking remains unexplored due to lack of Ln SMMs with radicals in two distinct charge states. Herein, the first dilanthanide complexes (Ln = Gd, Dy) containing fluoflavine (flv) bridges, [(Cp* 2 Ln) 2 (μ-flv z )]X, (where X = [Al(OC{CF 3 } 3 ) 4 ] − (z = 1−•), 1-Ln; X = 0 (z = 2−), 2-Ln; X =[K(crypt-222)] + (z = 3−•), 3-Ln) are reported. 1-Ln and 3-Ln, comprising the flv 1−• and flv 3−• radical bridges, were investigated via single-crystal X-ray diffraction (SCXRD), ultraviolet−visible (UV−vis) spectroscopy, Superconducting Quantum Interference Device (SQUID) magnetometry, high-field electron paramagnetic resonance (HF-EPR) spectroscopy and broken-symmetry density functional theory (BS-DFT) calculations. 1-Dy and 3-Dy constitute the first SMMs innate to radicals in two differing oxidation states. 1-Dy exhibits a spin-reversal barrier U eff of 28.36 cm −1 and open magnetic hysteresis loops below 3 K. By contrast, 3-Dy displays a much higher U eff of 143(2) cm −1 and open hysteresis loops until 9.5 K, representing a record for dilanthanide SMMs containing an organic radical bridge. The boost in SMM properties in 3-Dy is attributed to spin-phonon coupling and improved frontier orbital structure. This study paves the way for advanced design strategies of polynuclear Ln SMMs.

Benner, Florian [Michigan State Univ., East Lansin↗
DOE OSTI2020

Materials Data on DySbPd by Materials Project

DyPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (2.93 Å) and three longer (3.64 Å) Dy–Pd bond lengths. There are three shorter (3.15 Å) and three longer (3.34 Å) Dy–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Sb atoms. There are three shorter (2.78 Å) and one longer (2.91 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CdPd2 by Materials Project

Dy2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.87 Å) and four longer (3.00 Å) Dy–Pd bond lengths. All Dy–Cd bond lengths are 3.42 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Dy, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent Dy and four equivalent Pd atoms to form a mixture of face and corner-sharing CdDy8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMg2Cu9 by Materials Project

Mg2DyCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.84–2.95 Å. Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.23 Å) Dy–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Mg, two equivalent Dy, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuDy2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Cu atoms. In the third Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuDy2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuDy2Mg3Cu7 cuboctahedra. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMg3 by Materials Project

Mg3Dy is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Dy atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Dy bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Dy atoms. All Mg–Dy bond lengths are 3.66 Å. Dy is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl7Au3 by Materials Project

DyAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Dy–Au bond lengths are 3.26 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Dy–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Dy and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Dy and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(AlNi3)2 by Materials Project

Dy3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.78 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.57 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3PbC by Materials Project

Dy3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Dy–Pb bond lengths are 3.48 Å. Both Dy–C bond lengths are 2.46 Å. Pb is bonded to twelve equivalent Dy atoms to form PbDy12 cuboctahedra that share corners with twelve equivalent PbDy12 cuboctahedra, faces with six equivalent PbDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent PbDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiRu by Materials Project

DyRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Si atoms. All Dy–Ru bond lengths are 2.95 Å. There are a spread of Dy–Si bond distances ranging from 3.01–3.24 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3InC by Materials Project

Dy3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Dy–In bond lengths are 3.48 Å. Both Dy–C bond lengths are 2.46 Å. In is bonded to twelve equivalent Dy atoms to form InDy12 cuboctahedra that share corners with twelve equivalent InDy12 cuboctahedra, faces with six equivalent InDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent InDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SnC by Materials Project

Dy3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Dy–Sn bond lengths are 3.46 Å. Both Dy–C bond lengths are 2.45 Å. Sn is bonded to twelve equivalent Dy atoms to form SnDy12 cuboctahedra that share corners with twelve equivalent SnDy12 cuboctahedra, faces with six equivalent SnDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent SnDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGeRu by Materials Project

DyRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Dy–Ru bond distances ranging from 2.95–3.01 Å. There are a spread of Dy–Ge bond distances ranging from 3.05–3.29 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.54–2.59 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiIr by Materials Project

DyIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Dy–Ir bond distances ranging from 2.99–3.30 Å. There are a spread of Dy–Si bond distances ranging from 2.96–3.01 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.58 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗