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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2Ga2O5 by Materials Project

Lu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.50 Å. In the second Lu3+ site, Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share corners with four equivalent LuO12 cuboctahedra, faces with four equivalent LuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.64 Å) and four longer (2.75 Å) Lu–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent LuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Lu3+ and two equivalent Ga2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuSe3 by Materials Project

LuSmSe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, and edges with four equivalent LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.74–2.85 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with three equivalent LuSe6 octahedra, a cornercorner with one SmSe7 pentagonal bipyramid, edges with four equivalent LuSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Lu–Se bond distances ranging from 2.75–2.87 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with three LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Sm–Se bond distances ranging from 2.88–3.08 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.14 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Lu3+ atoms to form distorted SeLu4 trigonal pyramids that share corners with three equivalent SeSm2Lu3 square pyramids, corners with four equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with two equivalent SeLu4 trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Lu3+ and three Sm3+ atoms to form distorted SeSm3Lu2 trigonal bipyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with eight SeLu4 trigonal pyramids, an edgeedge with one SeSm2Lu3 square pyramid, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with three SeLu4 trigonal pyramids. In the third Se2- site, Se2- is bonded to two equivalent Lu3+ and two Sm3+ atoms to form distorted SeSm2Lu2 trigonal pyramids that share corners with two equivalent SeSm2Lu3 square pyramids, corners with three equivalent SeSm3Lu2 trigonal bipyramids, corners with seven SeLu4 trigonal pyramids, and edges with three equivalent SeSm2Lu3 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Lu3+ and two equivalent Sm3+ atoms to form distorted SeSm2Lu3 square pyramids that share corners with two equivalent SeSm3Lu2 trigonal bipyramids, corners with five SeLu4 trigonal pyramids, edges with four equivalent SeSm2Lu3 square pyramids, an edgeedge with one SeSm3Lu2 trigonal bipyramid, and edges with three equivalent SeSm2Lu2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the sixth Se2- site, Se2- is bonded to one Lu3+ and three equivalent Sm3+ atoms to form distorted SeSm3Lu trigonal pyramids that share a cornercorner with one SeSm3Lu2 trigonal bipyramid, corners with eight SeLu4 trigonal pyramids, edges with two equivalent SeSm3Lu2 trigonal bipyramids, and edges with two equivalent SeSm3Lu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Mn3Sb3O14 by Materials Project

Lu2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight O2- atoms to form distorted LuO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.48 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.53 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.55 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (1.95 Å) and four longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OLu2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Se3 by Materials Project

Lu2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two 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 octahedral tilt angles are 4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.84 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 2–4°. There are a spread of Lu–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuOF by Materials Project

LuOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing LuO4F3 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are a spread of Lu–F bond distances ranging from 2.24–2.38 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2PbSe4 by Materials Project

Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 47–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 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 47–61°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.20–3.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Lu8Ni4O21 by Materials Project

Ba5Lu8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.83 Å) and eight longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.25–2.39 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.23–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Lu3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form distorted corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4LuNi octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAsSe by Materials Project

LuAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Lu–As bond distances ranging from 3.04–3.10 Å. There are a spread of Lu–Se bond distances ranging from 2.86–2.98 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.59–2.87 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbLuSO2 by Materials Project

LuYbSO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to three equivalent S2- and four O2- atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. All Lu–S bond lengths are 2.95 Å. There are one shorter (2.12 Å) and three longer (2.18 Å) Lu–O bond lengths. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. All Yb–S bond lengths are 3.00 Å. There are three shorter (2.24 Å) and one longer (2.41 Å) Yb–O bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Yb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Yb3+ atoms to form OYb3Lu tetrahedra that share corners with six equivalent OYb3Lu tetrahedra and edges with three equivalent OYbLu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Yb3+ atom to form distorted OYbLu3 trigonal pyramids that share corners with six equivalent OYbLu3 trigonal pyramids and edges with three equivalent OYb3Lu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineering collinear magnetization in hexagonal LuFeO 3 and magnetoelectric control of skyrmions in hexagonal 2D epilayers

Cubic, perovskite-structure ABO 3- and A 1–x A’ x BO 3 -type oxides have been investigated extensively while their hexagonal structure versions have not, even though they are multiferroic and can form heterostructures with hexagonal 2D materials. In particular, multiferroic 2D epilayers may lead to strong magnetoelectric coupling. Hexagonal RFeO 3 ferrites, where R is a rare-earth element (Lu, Yb, etc.), are excellent candidates, but their ferromagnetism isweak. In this paper, we employ density-functional-theory (DFT) calculations and first show that heavy electron doping of hexagonal LuFeO 3 (h-LFO), namely Lu 1–x Hf x FeO 3 (h-LHFO), leads to spin-disproportionation of the Fe sublattices and, especially for x = 1/2 and 2/3, to robust, room-temperature, out-of-plane, collinear ferrimagnetism that is stabilized by a Jahn-Teller metal-to-insulator transition. We then show that h-LHFO/h-2D heterostructures, where h-2D is the FE/ FM monolayer MnSTe, stabilize skyrmions without an external magnetic field and control their chirality by an external electric field through the h-LHFO polarization, opening up a new realm for magnetoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion

Abstract New multicomponent reactions involving an isocyanide, terminal or internal alkynes, and endohedral metallofullerene (EMF) Lu 3 N@C 80 yield metallofulleroids which are characterized by mass‐spectrometry, HPLC, and multiple 1D and 2D NMR techniques. Single crystal studies revealed one ketenimine metallofulleroid has ordered Lu 3 N cluster which is unusual for EMF monoadducts. Computational analysis, based on crystallographic data, confirm that the endohedral cluster motion is controlled by the position of the exohedral organic appendants. Our findings provide a new functionalization reaction for EMFs, and a potential facile approach to freeze the endohedral cluster motion at relatively high temperatures.

Li, Yanbang↗
DOE OSTI2021

Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion

New multicomponent reactions involving an isocyanide, terminal or internal alkynes, and endohedral metallofullerene (EMF) Lu 3 N@C 80 yield metallofulleroids which are characterized by massspectrometry, HPLC, and multiple 1D and 2D NMR techniques. Single crystal studies revealed one ketenimine metallofulleroid has ordered Lu 3 N cluster which is unusual for EMF monoadducts. Computational analysis, based on crystallographic data, confirm that the endohedral cluster motion is controlled by the position of the exohedral organic appendants. Furthermore, our findings provide a new functionalization reaction for EMFs, and a potential facile approach to freeze the endohedral cluster motion at relatively high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nuclear Structure and Decay Data for A=167 Isobars

Experimental nuclear spectroscopic data are compiled and evaluated for 17 known nuclides of mass 167 (Sm, Eu, Gd, Tb, Dy, Ho, Er Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt), 23 years after the previous full evaluation by 2000Ba65. Detailed information is presented for each reaction and decay experiment. Combining all the available data, recommended values are provided for energies, spins and parities, and half-lives of levels, with energies, branching ratios and multipolarities of γ radiations, and characteristics of β and α radiations in radioactive decays. Here, the α decays of A=171 nuclei to A=167 daughters are included in this work, while for α decays of A=167 nuclei to A=163 daughters, consult Nuclear Data Sheets (2010Re03) or the ENSDF database for A=163. 167 Er, 167 Tm, 167 Yb, 167 Lu and 167 Ta are among the most extensively studied nuclides via decay and high-spin gamma-ray spectroscopy measurements, followed by 167 Ho, 167 Hf, 167 W, and 167 Os. Information for excited states in 167 Dy, 167 Re, and 167 Ir are limited; no excited states have yet been identified in 167 Sm, 167 Eu, 167 Gd, 167 Tb and 167 Pt, with the ground-state half-life of 167 Sm remaining unknown. This work supersedes the earlier evaluation of A=167 nuclei by 2000Ba65.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nuclear Structure and Decay Data for A=165 Isobars

Experimental nuclear spectroscopic data are compiled and evaluated for 18 known nuclides of mass 165 (Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt). Detailed information is presented for each reaction and decay experiment. Combining all the available data, recommended values are provided for energies, spins and parities, and half-lives of levels, with energies, branching ratios and multipolarities of γ radiations, and characteristics of β and α radiations in radioactive decays. 165 Dy, 165 Ho, 165 Er, 165 Tm, 165 Yb, 165 Lu and 165 Hf are among the most extensively studied nuclides via decay and high-spin gamma-ray spectroscopy measurements, followed by limited data for 165 Tb, 165 Ta, 165 W, 165 Re, and 165 Os. No excited states have yet been identified in 165 Sm, 165 Gd, and 165 Pt, while for 165 Eu and 165 Ir, information is available for only the g.s. and an isomer, but with no γ rays. As a result, this work supersedes earlier evaluation of A=165 nuclides by 2006Ja09.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Comparison of response of superconductivity to impurity concentration in UBe 13 and LuBe 13

Uhlirova et al. reported superconductivity in LuBe 13 and assigned it tentatively to be BCS-type, with specific heat measurements down to 0.45 K showing the partial onset of a bulk transition. In order to check LuBe13 for unconventional behavior, as well as to further characterize the unconventional superconductivity in UBe 13 , we have prepared and characterized down to 0.40 K three arc-melted samples each of MBe 13 , M = Lu, U, using three different purities (99.999%, 99.96%, and 99.8%) of Be but with the same high purity M (Lu or U) for all three. The measurements down to 0.40 K allow the detection of the maximum in the specific heat in all three LuBe 13 samples. The resulting superconducting properties strongly depend on impurity level in UBe 13 (40% decrease in ΔC/T c , 15% decrease in T c mid ) while the three LuBe 13 samples exhibit significantly smaller changes (10% and 5% respectively) with purity. The comparison of properties at the first two levels of purity (99.999% vs 99.96%) is even more disparate: 12% decrease in T c mid in UBe 13 vs no change in LuBe 13 . Furthermore, these results are consistent with previous results that argue for unconventional superconductivity in UBe 13 and are consistent with Uhlirova et al.‘s assignment of LuBe 13 as a conventional, BCS superconductor. More generally, this example of comparing superconducting properties vs-controlled gradations in impurity levels with two compositionally and structurally “matched” superconducting compounds (one conventional and one of to-be-determined coupling behavior) offers a new method for determining unconventional behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Protein-based approach for high-purity Sc, Y, and grouped lanthanide separation

Rare earth elements (REEs: Sc, Y, La- Lu) are irreplaceable components in many clean energy and consumer technologies. However, the extraction and subsequent separation of individual REEs from ore-based feedstocks remains a significant economic and environmental challenge. Here in this work, we investigated the intra-REE separation potential of lanmodulin (LanM), a natural protein from Methylorubrum extorquens that has emerged as a sustainable potential alternative to conventional solvent extraction-based separation. By determining the intra-REE selectivity of immobilized LanM and systematically testing pH-based and small chelator-based (i.e., citrate and malonate) desorption processes, we established the framework and methodology for achieving select individual and grouped REE separations from a mixed REE feedstock. We show that Sc forms the tightest complex with LanM among REEs but can be readily and selectively desorbed using malonate to generate high-purity Sc (>99 % purity, >99 % yield) in a single adsorption/desorption cycle. We further show that the intrinsic REE selectivity of LanM is sufficient to achieve heavy REE (HREE) separation from light and middle REEs (L-MREEs), yielding an yttrium-enriched product. This separation effect is further magnified by pairing LanM’s unique M-LREE preference with a HREE-preferring chelator in the desorption process, which enriches HREE and MREE fractions relative to low value, abundant La/Ce. Finally, by combining pH- and citrate-based desorption processes in a two-cycle separation scheme, we demonstrate the generation of fractions highly enriched in Y, Gd-Lu, Pr-Eu, and La-Ce. Collectively, these data support the application of a LanM-based approach for achieving impactful REE separations from mixed REE feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Syntheses and Characterization of Tetrazolate-Based Lanthanide Compounds and Selective Crystallization Separation of Neodymium and Dysprosium

Selective crystallization offers new opportunities for separating neodymium and dysprosium, which are considerably important in permanent magnets. Two water-soluble nitrogen-rich tetrazolate-based ligands, dtp 2– (H 2 dtp = 2,3-di-1H-tetrazol-5-ylpyrazine) and H 2 ibt – [H 3 ibt = 4,5-bis(tetrazol-5-yl)imidazole], allow the separation of Nd 3+ and Dy 3+ through selective crystallization. The reactions of Ln 3+ with the ligand Na 2 (dtp)·2H 2 O lead to two distinct phases, Na[Ln(dtp)(H 2 O) 8 ](dtp)·H 2 O (Lndtp1; Ln = La–Pr) and [Ln(H 2 O) 8 ](Hdtp)(dtp)·H 2 O (Lndtp2; Ln = Nd and Sm–Lu). Three different compound types, [Ln(H 2 ibt) 2 (H 2 O) 6 ](H 2 ibt)·3(H 2 O) (Lnibt1; Ln = La or Ce), [Ln(H 2 ibt)(H 2 O) 7 ](H 2 ibt) 2 ·4(H 2 O) (Lnibt2; Ln = Pr or Nd), and [Ln(Hibt)(H 2 ibt)(H 2 O) 4 ]·4+x(H 2 O) (Lnibt3; Ln = Sm–Lu), are obtained from reacting Ln 3+ and Na(H 2 ibt)·3(H 2 O). Two different phases are observed for Nd(Lnibt2) and Dy(Lnibt3) in the system of H 2 ibt – , which leads to crystallization-based separation of Nd/Dy with a separation factor of 32 ± 0.7, 10 times higher than that of dtp 2– , and a short separation time of 20 s (1 day for dtp 2– ). As a result, the higher performance of H 2 ibt – compared to that of dtp2– provides guidance for the rational design of water-soluble tetrazolate-derived ligands for selective crystallization.

Crystal structure↗
DOE OSTI2026

Crystal Structures, Optical Behavior, and Magnetic Properties in Hydrated Lanthanide Iron Sulfates

Single crystals of LnFe(SO 4 ) 3 (H 2 O) 2 (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Ho, Er, Tm; compounds 1–11) and LnFe(SO 4 ) 3 (H 2 O) (Ln = Tm, Yb, Lu; compounds 12–14) were synthesized under hydrothermal conditions. Single-crystal X-ray diffraction (SCXRD) analysis revealed that the dihydrated compounds (1–11) crystallize in centrosymmetric (CS) structures, with the lanthanide ions adopting eight-coordinate geometries. In contrast, the monohydrated compounds (12–14) exhibit noncentrosymmetric (NCS) structures, where the lanthanide ions are seven-coordinated. Vibrating sample magnetometry (VSM) confirmed that compounds 2, 4, and 7–11 are paramagnetic below 400 K, with compound 8 displaying the highest magnetic susceptibility. Compounds 1, 5, 6, 13, and 14 show a sharp increase in magnetic susceptibility at Néel temperatures ( T N ) of approximately 72, 76, 70, 58, and 56 K, respectively, indicating antiferromagnetic ordering. High-temperature magnetic susceptibility measurements further support the presence of antiferromagnetic transitions in these compounds. Second harmonic generation (SHG) measurements showed that the noncentrosymmetric Yb (compound 13) and Lu (compound 14) compounds exhibit SHG intensities of 0.3× and 1.6× that of potassium dihydrogen phosphate (KDP), respectively.

anions↗