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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3Ge13Ir4 by Materials Project

Dy3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Dy–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.25 Å) Dy–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ir, and two Ge atoms. There are one shorter (2.64 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GaNi3)2 by Materials Project

Dy3(Ni3Ga)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 Ga atoms. There are four shorter (2.76 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Ga bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.57 Å) and two longer (2.92 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. Ga is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of corner and face-sharing GaDy6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sc3Si4 by Materials Project

Dy2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAlPd by Materials Project

DyPdAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Al atoms. There are a spread of Dy–Pd bond distances ranging from 2.86–3.10 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.29 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.71 Å. Al is bonded in a 4-coordinate geometry to six equivalent Dy and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZn12 by Materials Project

DyZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.18–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.74 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Dy and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Dy and nine Zn atoms. The Zn–Zn bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDy2Pt by Materials Project

LiDy2Pt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.04 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Dy–Pt bond lengths are 3.04 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDy2Tl by Materials Project

LiDy2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. All Li–Dy bond lengths are 3.24 Å. Dy is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Dy–Tl bond lengths are 3.24 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAlGe by Materials Project

AlDyGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Dy–Al bond lengths are 3.19 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.09 Å. Al is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Al–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrDyAl4 by Materials Project

DyPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Dy–Pr bond lengths are 3.46 Å. All Dy–Al bond lengths are 3.31 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Dy, three equivalent Pr, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ni2Sn by Materials Project

Dy2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.80 Å) and four longer (2.88 Å) Dy–Ni bond lengths. All Dy–Sn bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–Sn bond lengths are 2.90 Å. Sn is bonded to eight equivalent Dy and four equivalent Ni atoms to form a mixture of face and corner-sharing SnDy8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chelator‐Assisted Precipitation‐Based Separation of the Rare Earth Elements Neodymium and Dysprosium from Aqueous Solutions

The rare earth elements (REEs) are critical resources for many clean energy technologies, but are difficult to obtain in their elementally pure forms because of their nearly identical chemical properties. Here, an analogue of macropa, G-macropa, was synthesized and employed for an aqueous precipitation-based separation of Nd 3+ and Dy 3+ . G-macropa maintains the same thermodynamic preference for the large REEs as macropa, but shows smaller thermodynamic stability constants. Molecular dynamics studies demonstrate that the binding affinity differences of these chelators for Nd 3+ and Dy 3+ is a consequence of the presence or absence of an inner-sphere water molecule, which alters the donor strength of the macrocyclic ethers. Leveraging the small REE affinity of G-macropa, we demonstrate that within aqueous solutions of Nd 3+ , Dy 3+ , and G-macropa, the addition of HCO 3 − selectively precipitates Dy 2 (CO 3 ) 3 , leaving the Nd 3+ −G-macropa complex in solution. With this method, remarkably high separation factors of 841 and 741 are achieved for 50 : 50 and 75 : 25 mixtures. Further studies involving Nd 3+ :Dy 3+ ratios of 95 : 5 in authentic magnet waste also afford an efficient separation as well. Finally, G-macropa is recovered via crystallization with HCl and used for subsequent extractions, demonstrating its good recyclability.

Gao, Yangyang↗
DOE OSTI2026

Measurement of the top quark pair production cross section in PbPb collisions at $\sqrt{s_{\mathrm{NN}}}=5.36$ TeV

The inclusive cross section for top quark pair ($\mathrm{t}\overline{\mathrm{t}}$) production in lead-lead (PbPb) collisions is reported for the first time at a center-of-mass energy per nucleon pair of 5.36 TeV. The analysis uses data corresponding to an integrated luminosity of 1.58 nb −1 collected by the CMS experiment at the CERN LHC in 2023. The $\mathrm{t}\overline{\mathrm{t}}$ production cross section, ${\sigma}_{\mathrm{t}\overline{\mathrm{t}}}={3.42}_{-0.51}^{+0.54}{\left(\mathrm{stat}\right)}_{-0.43}^{+0.50}\left(\mathrm{syst}\right)$ μb, is measured in dilepton final states using a fit to a multivariate discriminator that combines the decay electron and muon kinematic properties with the multiplicity of bottom quark jets. The result is consistent with perturbative quantum chromodynamics calculations at next-to-next-to-leading order (NNLO) accuracy employing several nuclear parton distribution functions. In addition, the Drell–Yan production cross section (σ DY ) for dilepton masses above 10 GeV and the ratio of $\mathrm{t}\overline{\mathrm{t}}$ to DY cross sections $\left({R}_{\mathrm{t}\overline{\mathrm{t}}/\mathrm{DY}}\right)$ are found to be compatible with the NNLO predictions. The observables ${\sigma}_{\mathrm{t}\overline{\mathrm{t}}}$, σ DY , and ${R}_{\mathrm{t}\overline{\mathrm{t}}/\mathrm{DY}}$ are measured separately for central and semicentral PbPb collisions to investigate for the first time the dependence of top quark production on the collision impact parameter.

Heavy Ion Experiments↗
DOE OSTI2020

Substituent Effects on Exchange Coupling and Magnetic Relaxation in 2,2'-Bipyrimidine Radical-Bridged Dilanthanide Complexes

Systematic analysis of related compounds is crucial to the design of single-molecule magnets with improved properties, yet such studies on multinuclear lanthanide complexes with strong magnetic coupling remain rare. In this work, we present the synthesis and magnetic characterization of the series of radical-bridged dilanthanide complex salts [(Cp* 2 Ln) 2 (μ-5,5'-R 2 bpym)](BPh 4 ) (Ln = Gd, Dy; R = NMe 2 (1), OEt (2), Me (3), F (4); bpym = 2,2'-bipyrimidine). Modification of the substituent on the bridging 5,5'-R 2 bpym radical anion allows the magnetic exchange coupling constant, J Gd-rad , for the gadolinium compounds in this series to be tuned over a range from -2.7 cm -1 (1) to -11.1 cm -1 (4), with electron-withdrawing or -donating substituents increasing or decreasing the strength of exchange coupling, respectively. Modulation of the exchange coupling interaction has a significant impact on the magnetic relaxation dynamics of the single-molecule magnets 1-Dy through 4-Dy, where stronger J Gd-rad for the corresponding Gd 3+ compounds is associated with larger thermal barriers to magnetic relaxation ( U eff ), open magnetic hysteresis at higher temperatures, and slower magnetic relaxation rates for through-barrier processes. Further, we derive an empirical linear correlation between the experimental U eff values for 1-Dy through 4-Dy and the magnitude of J Gd-rad for the corresponding gadolinium derivatives that provides insight into the electronic structure of these complexes. This simple model applies to other organic radical-bridged dysprosium complexes in the literature, and it establishes clear design criteria for increasing magnetic operating temperatures in radical-bridged molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS 4 3– -Bridged Dilanthanide Complexes

We report the synthesis and characterization of the trinuclear 4d-4f compounds [Co(C 5 Me 5 ) 2 ][(C 5 Me 5 ) 2 Ln(μ-S) 2 Mo(μ-S) 2 Ln(C 5 Me 5 ) 2 ], 1-Ln (Ln = Y, Gd, Tb, Dy), containing the highly polarizable MoS 4 3 - bridging unit. UV-Vis-NIR diffuse reflectance spectra and DFT calculations of 1-Ln reveal a low-energy metal-to-metal charge transfer transition assigned to charge transfer from the singly occupied 4d z 2 orbital of Mo V to the empty 5d orbitals of the lanthanides (4d in the case of 1-Y ), mediated by sulfur-based 3p orbitals. Electron paramagnetic resonance spectra collected for 1-Y in a tetrahydrofuran solution show large 89 Y hyperfine coupling constants of A ⊥ = 23 MHz and A || = 26 MHz, indicating the presence of significant yttrium-localized unpaired electron density. Magnetic susceptibility data support similar electron delocalization and ferromagnetic Ln-Mo exchange for 1-Gd , 1-Tb , and 1-Dy . This ferromagnetic exchange gives rise to an S = 15/2 ground state for 1-Gd and one of the largest magnetic exchange constants involving Gd III observed to date, with J Gd-Mo = +16.1(2) cm -1 . Additional characterization of 1-Tb and 1-Dy by ac magnetic susceptibility measurements reveals that both compounds exhibit slow magnetic relaxation. Although a Raman magnetic relaxation process is dominant for both 1-Tb and 1-Dy , an extracted thermal relaxation barrier of U eff = 68 cm -1 for 1-Dy is the largest yet reported for a complex containing a paramagnetic 4d metal center. Furthermore, these results provide a potentially generalizable route to enhanced n d-4f magnetic exchange, revealing opportunities for the design of new n d-4f single-molecule magnets and bulk magnetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The effect of rare earth (RE 3+ ) ionic radii on transparent lanthanide-tellurite glass-ceramics: correlation between ‘hole-formalism’ and crystallization

Rare earth (RE) doped transparent tellurite glass-ceramics (GCs) are widely explored for their application as advanced photonic materials. Specifically, the growth of RE based “anti-glass” crystalline phases in transparent GCs enhances their effective functionality. Enormous studies on the properties of GCs revealed that optimization of glass composition and heat-treatment schedule are the foremost factors that affect the transparency of the GCs. Nevertheless, the direct effect of RE 3+ ions on the crystallization mechanism of glass has hardly been reported. Therefore, a base glass of the composition La 2 O 3 –Gd 2 O 3 –TiO 2 –TeO 2 (LGTT) is doped with RE 3+ ions (Ce 3+ , Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , and Dy 3+ ) with varied ionic radii. Rietveld refinement from XRD of GCs confirms that (La/Gd) 2 Te 6 O 15 phases are precipitated, where dopants Ce, Pr and Nd occupy La sites, while Sm, Eu, Tb, and Dy occupy Gd sites. The configurational heat-capacity (ΔC p ) from DSC is found to be lower for larger ionic radii REs (Ce, Pr, Nd) than smaller ionic radii REs (Sm, Eu, Tb, Dy) thereby exhibiting higher chemical ordering followed by faster crystal growth rate in the former. However, the transparency retention profile of different RE-doped GCs follows the trend Eu:Tb > Sm:Dy > Nd > Pr > Ce, confirming the ionic radii effect. In addition to the ionic radii effect, in this work, we propose a ‘Hole-Formalism’ concept to explain the observed trend. It is further corroborated with an identical neutron diffraction pattern and ΔC p values for these ion pairs Sm 3+ : Dy 3+ (4f 5 : 4f 9 ) and Eu 3+ : Tb 3+ (4f 6 : 4f 8 ) results in a similar crystallization mechanism, transmission profile and fine-scale microstructures of these RE-based tellurite GCs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4(SiS4)3 by Materials Project

Dy4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.84 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.97 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.83–3.01 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd3 by Materials Project

DyCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.20–3.62 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Dy and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Dy and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al6Si4Au by Materials Project

Dy2AuAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded to six Si atoms to form distorted DySi6 octahedra that share corners with twelve AlSi3Au tetrahedra, edges with six equivalent DySi6 octahedra, and edges with six AlSi3Au tetrahedra. There are three shorter (2.96 Å) and three longer (2.97 Å) Dy–Si bond lengths. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.57 Å) and two longer (2.63 Å) Au–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent DySi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent DySi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.51 Å) and one longer (2.54 Å) Al–Si bond lengths. In the second Al site, Al is bonded to one Au and three equivalent Si atoms to form AlSi3Au tetrahedra that share corners with three equivalent DySi6 octahedra, corners with ten AlSi3Au tetrahedra, edges with three equivalent DySi6 octahedra, and edges with three equivalent AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 17°. All Al–Si bond lengths are 2.55 Å. In the third Al site, Al is bonded to three equivalent Au and one Si atom to form distorted AlSiAu3 tetrahedra that share corners with three equivalent DySi6 octahedra, corners with twelve AlSi3Au tetrahedra, and edges with six AlSi3Au tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Dy and four Al atoms to form a mixture of distorted corner and edge-sharing SiDy3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Dy and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing SiDy3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗