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

Materials Data on LuNi4Au by Materials Project

LuNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Lu–Ni bond lengths are 2.87 Å. All Lu–Au bond lengths are 3.00 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Au atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni6Au3 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.87 Å. Au is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2GaOs by Materials Project

Lu2OsGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ga atoms. All Lu–Os bond lengths are 2.95 Å. All Lu–Ga bond lengths are 2.95 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ge13Ru4 by Materials Project

Lu3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Lu–Ru bond lengths are 3.17 Å. There are eight shorter (3.13 Å) and four longer (3.20 Å) Lu–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ru, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.08 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 Lu3Ge13Ir4 by Materials Project

Lu3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Lu–Ir bond lengths are 3.19 Å. There are eight shorter (3.12 Å) and four longer (3.24 Å) Lu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ir, and two Ge atoms. There are one shorter (2.61 Å) and one longer (3.08 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 Lu2CdTc by Materials Project

Lu2TcCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cd atoms. All Lu–Tc bond lengths are 3.03 Å. All Lu–Cd bond lengths are 3.03 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuInNi4 by Materials Project

LuNi4In is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Lu–Ni bond lengths are 2.90 Å. All Lu–In bond lengths are 3.03 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiLu3In3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CdOs by Materials Project

Lu2OsCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Cd atoms. All Lu–Os bond lengths are 3.01 Å. All Lu–Cd bond lengths are 3.01 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPd2Pb by Materials Project

LuPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Lu–Pd bond lengths are 2.96 Å. All Lu–Pb bond lengths are 3.41 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.96 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Lu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2CdHg by Materials Project

Lu2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Lu–Hg bond lengths are 3.17 Å. All Lu–Cd bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu7S11 by Materials Project

CsLu7S11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.05 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Lu–S bond distances ranging from 2.60–2.79 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Lu–S bond distances ranging from 2.61–2.84 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–S bond distances ranging from 2.65–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third S2- site, S2- is bonded to five Lu3+ atoms to form SLu5 square pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Cs1+ and four Lu3+ atoms to form distorted SCsLu4 trigonal pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuBiPd2 by Materials Project

LuPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Lu–Pd bond lengths are 2.98 Å. All Lu–Bi bond lengths are 3.44 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.98 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Lu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu7Se11 by Materials Project

CsLu7Se11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.19 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.91 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.94 Å. In the fourth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.86 Å. In the fifth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Lu–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form edge-sharing SeLu5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Lu3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuFeCu by Materials Project

LuFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Lu–Fe bond lengths. There are four shorter (2.95 Å) and two longer (3.08 Å) Lu–Cu bond lengths. Fe is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Cu atoms to form FeLu6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Fe4Cu2 cuboctahedra, corners with ten equivalent FeLu6Fe2Cu4 cuboctahedra, edges with six equivalent FeLu6Fe2Cu4 cuboctahedra, faces with six equivalent FeLu6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. All Fe–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Lu, four equivalent Fe, and two equivalent Cu atoms to form CuLu6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeLu6Fe2Cu4 cuboctahedra, corners with ten equivalent CuLu6Fe4Cu2 cuboctahedra, edges with six equivalent CuLu6Fe4Cu2 cuboctahedra, faces with six equivalent CuLu6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeLu6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdLuAl4 by Materials Project

LuGdAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Lu–Gd bond lengths are 3.39 Å. All Lu–Al bond lengths are 3.25 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Lu and twelve equivalent Al atoms. All Gd–Al bond lengths are 3.25 Å. Al is bonded to three equivalent Lu, three equivalent Gd, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlGd3Lu3Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the melt

The challenge of growing rare-earth (RE) sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering. This work contributes to the advancement of the field of crystal growth of high-entropy oxides. A compound with only small REs (Lu,Y,Ho,Yb,Er) 2 O 3 maintains a cubic C-type structure upon cooling from the melt, as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples. On the other hand, a compound with a mixture of small and large REs (Lu,Y,Ho,Nd,La) 2 O 3 crystallizes as a mixture of a primary C-type phase with an unstable secondary phase. Crystals of compositions (Lu,Y,Ho,Nd,La) 2 O 3 and (Lu,Y,Gd,Nd,La) 2 O 3 were grown by the micro-pulling-down (mPD) method with a single monoclinic B-type phase, while a powder of (Lu,Y,Ho,Yb,Er) 2 O 3 did not melt at the maximum operating temperature of an iridium-rhenium crucible. The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes. The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural Complexity and Tuned Thermoelectric Properties of a Polymorph of the Zintl Phase Ca 2 CdSb 2 with a Non-centrosymmetric Monoclinic Structure

The Zintl phase Ca 2 CdSb 2 was found to be dimorphic. Besides the orthorhombic Ca 2 CdSb 2 (-o), here we report on the synthesis, the structural characterization, and the thermoelectric transport properties of its monoclinic form, Ca 2 CdSb 2 (-m), and its Lu-doped variant Ca 2–x Lu x CdSb 2 (x ≈ 0.02). The monoclinic structure exhibits complex structural characteristics and constitutes a new structure type with the non-centrosymmetric space group Cm (Z = 30). The electrical resistivity ρ(T) measured on single crystals of both phases portrays a transition from a semiconductor to a degenerate p-type semiconductor upon doping with Lu and with an attendant change in the Hall carrier concentration nH from 7.15 × 10 18 to 2.30 × 10 19 cm –3 at 300 K. The Seebeck coefficient S(T) of both phases are comparable and indicate a hole-dominated carrier transport mechanism with magnitudes of 133 and 116 μV/K at 600 K for Ca 2 CdSb 2 (-m) and Ca 2–x Lu x CdSb 2 , respectively. The convoluted atomic bonding with an attendant large unit cell volume of ~4365 Å 3 drives a putative low thermal conductivity in these materials resulting in a power factor PF of 1.63 μW/cm K 2 and an estimated thermoelectric figure of merit zT of ~0.5 for Ca 2–x Lu x CdSb 2 at 600 K. Furthermore, differential scanning calorimetry results reveal the stability of these phases up to about 960 K, making them candidates for moderate temperature thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Large Hyperfine Coupling Arising from Pseudo- 2 S Ground States in a Series of Lutetium(II) Metallocene Complexes

The synthesis of molecules with strong coupling between electronic and nuclear spins represents an important challenge in molecular quantum information science. Here, we report the synthesis and characterization of the divalent lutetium metallocene complexes Lu(Cp Me 5 )(Cp iPr 5 ) (Cp Me 5 = pentamethylcyclopentadienyl; Cp iPr 5 = pentaisopropylcyclopentadienyl), Lu(Cp iPr 4 Et ) 2 (Cp iPr 4 Et = ethyltetraisopropylcyclopentadienyl), and Lu(Cp iPr 4 ) 2 (Cp iPr 4 = tetraisopropylcyclopentadienyl). The molecular structures of these complexes, as determined through singlecrystal X-ray diffraction, feature a common bent sandwich geometry, with average Cp–Lu–Cp angles ranging from 159.9° to 152.6°. Analysis of continuous-wave electron paramagnetic resonance (EPR) spectra for the complexes reveals nearly isotropic g tensors with only a slight deviation from that of a free electron. Moreover, an extremely large splitting of the eight-line spectra indicates the presence of strong hyperfine coupling, and simulations provide isotropic hyperfine coupling constants of A iso = 4.38, 4.30, and 4.17 GHz across the series, where the value of A iso is found to decrease as the Cp–Lu–Cp angle becomes more acute. Notably, these values are the largest yet observed for any lanthanide complex. Moreover, EPR and computational analysis show that the large values of A iso stem from large s-orbital character up to 41.2% in the corresponding singly occupied molecular orbitals. To our knowledge, this degree of s-character in a molecular orbital is the largest yet reported for an open-shell isolable complex. These results outline a general strategy toward the isolation of paramagnetic molecules with strong hyperfine coupling and highly isotropic doublet electronic ground states.

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

Structural incorporation into goethite fractionates rare earth elements

Up to 20% of rare earth elements (REEs) in ion adsorption deposits (IADs) are associated with iron oxide minerals, primarily goethite. Often termed “non-extractable”, goethite-hosted REEs are thought to be structurally incorporated into the mineral lattice. The large mismatch in size and charge density between REEs (ionic radius, r = 0.86–1.03 Å) and Fe 3+ (r = 0.65 Å), however, makes direct substitution energetically unfavorable. To determine REE compatibility with and incorporation into goethite on the atomic level, we used X-ray pair distribution function analysis (PDF) and LIII-edge extended X-ray absorption fine structure (EXAFS) spectroscopy. The compatibility of REEs with goethite and the precursor ferrihydrite (FH) is Lu ≥ Yb ≫ Dy > Nd for both phases. Nd and Dy primarily form secondary amorphous phases, with <30% Nd and Dy incorporated into goethite. In the FH precursor at pH 6.8, Yb and Lu assumed a local REE-OOH like structure with next nearest neighbor Fe. The Yb, Lu, and Nd-FH samples were also matured at ambient conditions for 100 days; despite the presence of only ∼5% goethite, Lu and Yb were 42% and 100% in goethite-like structural environments, respectively, whereas the PDF and EXAFS of Nd showed little evidence of any incorporation. Using ab initio molecular dynamics (AIMD) to model the EXAFS, we determined the presence of protonated Fe vacancies, edge-sharing with structural Lu and Yb, likely helped accommodate these REEs in the goethite structure. Incorporation into Fe oxyhydroxides thus potentially fractionates the REEs during weathering associated with formation of lateritic and ion adsorption deposits.

Mergelsberg, Sebastian T. [Pacific Northwest Natio↗