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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu by Materials Project

Lu is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with eighteen LuLu16 cuboctahedra, edges with eighteen LuLu12 cuboctahedra, and faces with twenty LuLu12 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.42–3.49 Å. In the third Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. All Lu–Lu bond lengths are 3.49 Å. In the fourth Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with fifteen LuLu12 cuboctahedra, edges with twenty-one LuLu16 cuboctahedra, and faces with nineteen LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.42–3.49 Å. In the fifth Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are three shorter (3.44 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the sixth Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the seventh Lu site, Lu is bonded to sixteen Lu atoms to form LuLu16 cuboctahedra that share corners with twenty-five LuLu12 cuboctahedra, edges with twenty-one LuLu16 cuboctahedra, and faces with thirty-five LuLu16 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.49–6.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Re)2 by Materials Project

LuRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Lu–Re bond lengths. There are a spread of Lu–Al bond distances ranging from 3.04–3.50 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Lu–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.06 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Lu, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Re, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BRh)4 by Materials Project

Lu(RhB)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.95–3.19 Å. There are a spread of Lu–B bond distances ranging from 2.97–3.18 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.88–3.25 Å. There are a spread of Lu–B bond distances ranging from 2.95–3.27 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.27 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.26 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to three Lu and five B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.76 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Lu, five Rh, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

We present three heterobimetallic complexes containing an isostructural nickel center and a lutetium ion in varying coordination environments. The bidentate i Pr 2 PCH 2 NHPh and nonadentate ( i Pr 2 PCH 2 NHAr) 3 tacn ligands were used to prepare the Lu metalloligands, Lu( i Pr 2 PCH 2 NPh) 3 (1) and Lu{( i Pr 2 PCH 2 NAr) 3 tacn} (2), respectively. Reaction of Ni(COD) 2 (where COD is 1,5-cyclooctadiene) and 1 afforded NiLu( i Pr 2 PCH 2 NPh) 3 (3), with a Lu coordination number (CN) of 4 and a Ni–Lu distance, d(Ni–Lu), of 2.4644(2) Å. Complex 3 can further bind THF to form 3-THF, increasing both the Lu CN to 5 and d(Ni–Lu) to 2.5989(4) Å. On the other hand, incorporation of Ni(0) into 2 provides NiLu{( i Pr 2 PCH 2 NAr) 3 tacn} (4), in which the Lu coordination environment is more saturated (CN = 6), and the d(Ni–Lu) is substantially elongated at 2.9771(5) Å. Cyclic voltammetry of the three Ni–Lu complexes shows an overall ~410 mV shift in the Ni(0/I) redox couple, suggesting tunability of the Ni electronics across the series. Computational studies reveal polarized bonding interactions between the Ni 3d z 2 (major) and the Lu 5d z 2 (minor) orbitals, where the percentage of Lu character increases in the order: 4 (6.0% Lu 5d z 2 ) < 3-THF (8.5%) < 3 (9.3%). All three Ni–Lu complexes bind H 2 at low temperatures (-30 to -80 °C) and are competent catalysts for styrene hydrogenation. Complex 3 outperforms 4 with a four-fold faster rate. Additionally, adding increasing THF equivalents to 3, which would favor build-up of 3-THF, decreases the rate. We propose that altering the coordination sphere of the Lu support can influence the resulting properties and catalytic activity of the active Ni(0) metal center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

{delta}-Phase to defect fluorite (order-disorder) transition in the R{sub 2}O{sub 3}-MO{sub 2} (R = Sc, Tm, Lu; M = Zr, Hf) systems

Graphical abstract: Effect of rapid and slow cooling on the bulk conductivity of Ln{sub 4}Zr{sub 3}O{sub 12} (Ln = Tm, Lu). Arrhenius plots of bulk conductivity for (1, 2, 4, and 5) Tm{sub 4}Zr{sub 3}O{sub 12} and (3 and 6) Lu{sub 4}Zr{sub 3}O{sub 12}: (1 and 3) coprecipitation, rapid cooling; (2) mechanical activation, rapid cooling; (4 and 6) coprecipitation, slow cooling; (5) mechanical activation, slow cooling. Research highlights: {yields} We studied the R{sub 4}M{sub 3}O{sub 12} (R = Sc, Tm, Lu; M = Zr, Hf) and Ln{sub 2}Hf{sub 2}O{sub 7} (Ln = Dy, Lu) compounds prepared by different procedures (heat treatment after (1) mechanical activation of oxides and (2) co-precipitation). {yields} We have studied the {delta}-phase to defect fluorite F* (order-disorder) transition in the R{sub 4}M{sub 3}O{sub 12} (R = Sc, Tm, Lu; M = Zr, Hf) compounds using different cooling rates. {yields} The results show in the first time that the structure of Tm{sub 4}Zr{sub 3}O{sub 12} depends on cooling rate: defect fluorite (F*) after rapid cooling and rhombohedral ({delta}-phase) after slow cooling. The temperature of the {delta}-phase to defect fluorite (order-disorder) transition in this compound is {approx}1600 {sup o}C. {yields} The high-temperature conductivity of the rhombohedral phases {delta}-R{sub 4}Zr{sub 3}O{sub 12} (R = Sc, Tm, Lu) is lower than that of the fluorite-like phases: most of our {delta}-R{sub 4}Zr{sub 3}O{sub 12} samples have 740 {sup o}C conductivity in the range 10{sup -6} to 10{sup -5} S/cm. {yields} The temperature dependence of conductivity for {delta}-Sc{sub 4}Zr{sub 3}O{sub 12} is found for the first time to have an anomaly, which suggests that this compound undergoes a phase transition at 650-700 {sup o}C. -- Abstract: We have studied the {delta}-phase to defect fluorite F* (order-disorder) transition in the R{sub 4}M{sub 3}O{sub 12} (R = Sc, Tm, Lu; M = Zr, Hf) compounds. The temperature of the {delta}-F* phase transition in Tm{sub 4}Zr{sub 3}O{sub 12} is {approx}1600 {sup o}C. The rate of this transition in R{sub 4}Zr{sub 3}O{sub 12} (R = Sc, Tm, Lu) decreases markedly with decreasing difference in ionic radius between the R{sup 3+} and Zr{sup 4+}, leading to stabilization of the {delta}-phases R{sub 4}Zr{sub 3}O{sub 12} with R = Sc and Lu at high temperatures ({approx}1600 {sup o}C). During slow cooling (5 {sup o}C/h), the high-temperature defect fluorites F*-R{sub 2}Hf{sub 2}O{sub 7} (R = Tm, Lu) decompose reversibly to form the {delta}-phases R{sub 4}Hf{sub 3}O{sub 12}. Some of the materials studied exhibit microdomains formation effects, typical of the fluorite-related oxide compounds in the R{sub 2}O{sub 3}-MO{sub 2} (M = Ti, Zr, Hf) systems of the heavy rare earths. The high-temperature defect fluorites F*-R{sub 4}M{sub 3}O{sub 12} (R = Tm, Lu; M = Zr, Hf) as a rule contain antiphase microdomains of {delta}-R{sub 4}Zr{sub 3}O{sub 12}. After slow cooling (5 {sup o}C/h), such microdomains are large enough for the {delta}-phase to be detected by X-ray diffraction. The conductivity data for R{sub 4}M{sub 3}O{sub 12} (R = Sc, Tm, Lu; M = Zr, Hf) and Ln{sub 2}Hf{sub 2}O{sub 7} (Ln = Dy, Lu) prepared by different procedures show that the rhombohedral phases {delta}-R{sub 4}M{sub 3}O{sub 12} (R = Sc, Tm, Lu; M = Zr, Hf) are poorer conductors than the defect fluorites, with 740 {sup o}C conductivity from 10{sup -6} to 10{sup -5} S/cm. The conductivity drops with decreasing rare-earth ionic radius and, judging from the E{sub a} values obtained (1.04-1.37 eV), is dominated by oxygen ion transport. The highest conductivity, {approx}6 x 10{sup -4} S/cm at 740 {sup o}C, is offered by the rapidly cooled F*-Dy{sub 2}Hf{sub 2}O{sub 7}. In the fluorite homologous series, oxygen ion conductivity decreases in the order defect pyrochlore > defect fluorite > {delta}-phase.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Lu(GaFe)6 by Materials Project

Lu(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded to twelve Fe and eight Ga atoms to form distorted LuGa8Fe12 hexagonal bipyramids that share corners with eight equivalent LuGa8Fe12 hexagonal bipyramids, faces with twenty-four FeLu2Ga6Fe4 cuboctahedra, and faces with two equivalent LuGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.28 Å) Lu–Fe bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.83–2.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Ga atoms to form distorted FeLu2Ga6Fe4 cuboctahedra that share corners with fourteen FeLu2Ga6Fe4 cuboctahedra, edges with seven FeLu2Ga6Fe4 cuboctahedra, faces with nine FeLu2Ga6Fe4 cuboctahedra, and faces with four equivalent LuGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.57–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four Fe, and six Ga atoms to form distorted FeLu2Ga6Fe4 cuboctahedra that share corners with fourteen FeLu2Ga6Fe4 cuboctahedra, edges with six FeLu2Ga6Fe4 cuboctahedra, faces with ten FeLu2Ga6Fe4 cuboctahedra, and faces with four equivalent LuGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.52 Å. There are two shorter (2.55 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. The Ga–Lu bond length is 2.83 Å. There are four shorter (2.60 Å) and two longer (2.63 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. The Ga–Lu bond length is 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Lu, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Lu{sub 2}O{sub 3}:Eu{sup 3+} glass ceramic films: Synthesis, structural and spectroscopic studies

Graphical abstract: - Highlights: • Lu{sub 2}O{sub 3}:Eu{sup 3+}@SiO{sub 2} films were synthesized by sol–gel and by dip-coating technique. • Effects of incorporating PVP on structural properties were studied. • Effects of incorporating silica (SiO{sub 2}) luminescence characteristics were analyzed. • X-ray diffraction results showed that Lu{sub 2}O{sub 3}:Eu{sup 3+}@SiO{sub 2} crystallizes at 700 °C. • The 611 nm emission for the Lu:Si = 8:1 system presented an improvement. - Abstract: For the first time, transparent and crack free europium-doped lutetia silica sol–gel films were synthesized using the dip-coating technique on silica quartz substrates. In this study, we examined the effects of incorporating polyvinylpyrrolidone (PVP) and silica (SiO{sub 2}) into different precursor solutions for different Lu–Si molar ratios: 4:1, 6:1, 8:1 and 10:1. Different systems, such as Lu{sub 2}O{sub 3}:Eu{sup 3+}@SiO{sub 2} (using the above Lu:Si molar ratios), were synthesized by sol–gel and by dip-coating technique, employing acetylacetonate lutetium and tetraethylorthosilicate as Lu and Si precursors, in order to produce Lu{sub 2}O{sub 3}:Eu{sup 3+} (5 mol%)@SiO{sub 2} glass–ceramic films. The film microstructure was studied by microRaman spectroscopy (MRS) and X-ray diffraction (XRD) for different Lu:Si molar ratios on films annealed at 700 °C. X-ray diffraction results showed that the lutetium oxide cubic phase crystallizes in the silica matrix at 700 °C, and the crystallite size of Lu{sub 2}O{sub 3}:Eu{sup 3+}@SiO{sub 2} films varies from 5 nm to 17 nm according to the respective Lu:Si molar ratios. Opto-geometrical parameters determined by m-lines spectroscopy using a 632.5 nm He–Ne laser showed that the Eu{sup 3+} doped films heat-treated at 700 °C presented a thickness and density of 1.7 μm (8.8 g cm{sup −3}), 970 nm (9.2 g cm{sup −3}), 1 μm (9.3 g cm{sup −3}) and 1.3 μm (9.25 g cm{sup −3}) for the Lu:Si = 4:1, 6:1, 8:1 and 10:1 molar ratio systems, respectively. The Lu:Si = 8:1 system 611 nm emission presented an improvement. These results were provided by photoluminescent spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Mg4Al3)4 by Materials Project

Lu(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.38 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. The Mg–Lu bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Lu, and twelve Al atoms. The Mg–Lu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Lu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.34 Å. Lu is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.20 Å) and three longer (3.21 Å) Lu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Lu, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Lu, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(TiGa2)2 by Materials Project

Lu(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.86 Å) and eight longer (3.31 Å) Lu–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Fe)2 by Materials Project

Lu(FeAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Lu–Fe bond lengths are 3.40 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.66 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Lu, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlLuAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al5Os)2 by Materials Project

Lu(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Os and fourteen Al atoms. All Lu–Os bond lengths are 3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.35 Å. Os is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to one Lu and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Lu and two equivalent Os atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Lu and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Optimization of irradiation conditions for {sup 177}Lu production at the LVR-15 research reactor

The use of lutetium in medicine has been increasing over the last few years. The {sup 177}Lu radionuclide is commercially available for research and test purposes as a diagnostic and radiotherapy agent in the treatment of several malignant tumours. The yield of {sup 177}Lu from the {sup 176}Lu(n,{gamma}){sup 177}Lu nuclear reaction depends significantly on the thermal neutron fluence rate. The capture cross-sections of both reaction {sup 176}Lu(n,{gamma}){sup 177}Lu and reaction {sup 177}Lu(n,{gamma}){sup 178}Lu are very high. Therefore a burn-up of target and product nuclides should be taken into account when calculating {sup 177}Lu activity. The maximum irradiation time, when the activity of the {sup 177}Lu radionuclide begins to decline, was found for different fluence rates. Two vertical irradiation channels at the LVR-15 nuclear research reactor were compared in order to choose the channel with better irradiation conditions, such as a higher thermal neutron fluence rate in the irradiation volume. In this experiment, lutetium was irradiated in a titanium capsule. The influence of the Ti capsule on the neutron spectrum was monitored using activation detectors. The choice of detectors was based on requirements for irradiation time and accurate determination of thermal neutrons. The following activation detectors were selected for measurement of the neutron spectrum: Ti, Fe, Ni, Co, Ag and W. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Materials Data on Lu(MnAl)6 by Materials Project

Lu(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.30 Å) Lu–Mn bond lengths. There are a spread of Lu–Al bond distances ranging from 2.88–3.04 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Lu, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.62 Å. In the second Mn site, Mn is bonded to two equivalent Lu, four equivalent Mn, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing MnLu2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Mn, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Mn, and one Al atom. The Al–Al bond length is 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Mn, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Lu(Fe5Mo)2 by Materials Project

Lu(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Lu–Mo bond lengths are 3.05 Å. There are a spread of Lu–Fe bond distances ranging from 3.00–3.24 Å. Mo is bonded in a 10-coordinate geometry to one Lu, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.46 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeLu2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeLu2Fe8Mo2 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Mo, and eight Fe atoms. Both Fe–Fe bond lengths are 2.67 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Lu(VFe5)2 by Materials Project

Lu(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Lu–V bond lengths are 3.02 Å. There are a spread of Lu–Fe bond distances ranging from 2.99–3.20 Å. V is bonded in a 10-coordinate geometry to one Lu, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.57–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Lu(CrFe5)2 by Materials Project

Lu(CrFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Lu–Cr bond lengths are 3.09 Å. There are a spread of Lu–Fe bond distances ranging from 2.98–3.17 Å. Cr is bonded in a 9-coordinate geometry to one Lu, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.22 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent Cr, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.56 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(AlCr)6 by Materials Project

Lu(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.28 Å) and eight longer (3.33 Å) Lu–Cr bond lengths. There are a spread of Lu–Al bond distances ranging from 2.91–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Lu, four Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.66 Å. In the second Cr site, Cr is bonded to two equivalent Lu, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cr, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(AlCu)6 by Materials Project

Lu(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Lu–Cu bond lengths. There are a spread of Lu–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Cu, and one Al atom. The Al–Al bond length is 2.64 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cu, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗