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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on LuCd3 by Materials Project

LuCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.65 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Lu and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Lu and seven Cd atoms. There are one shorter (3.11 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNi5 by Materials Project

LuNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.78 Å) and twelve longer (3.11 Å) Lu–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Lu and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiLu4Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Lu and nine Ni atoms to form distorted NiLu3Ni9 cuboctahedra that share corners with twenty-one NiLu4Ni8 cuboctahedra, edges with six equivalent NiLu3Ni9 cuboctahedra, and faces with twenty-three NiLu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3O2F5 by Materials Project

Lu3O2F5 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 in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.17–2.36 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.21–2.49 Å. O2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH18C3S3(O2F)9 by Materials Project

Lu(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Lu(H2O)9 clusters. In each Lu(H2O)9 cluster, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.30 Å) and three longer (2.56 Å) Lu–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Lu3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Lu4O9 by Materials Project

Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuRu2 by Materials Project

LuRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Lu–Ru bond distances ranging from 3.07–3.15 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Lu and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to six equivalent Lu and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLu6Ru6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.69 Å) Ru–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAg4 by Materials Project

LuAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve Ag atoms to form LuAg12 cuboctahedra that share corners with twelve AgLu3Ag9 cuboctahedra, edges with eight equivalent LuAg12 cuboctahedra, edges with sixteen AgLu3Ag9 cuboctahedra, faces with two equivalent LuAg12 cuboctahedra, and faces with sixteen AgLu3Ag9 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.05 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.06 Å. In the second Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.06 Å) Ag–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCu5 by Materials Project

LuCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.89 Å) and four longer (3.02 Å) Lu–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Lu and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuLu3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.89 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Zr3O12 by Materials Project

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.53 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Hf3O12 by Materials Project

Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.52 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.64 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.61 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form distorted OLu2Hf2 tetrahedra that share corners with six OLu3Hf tetrahedra and edges with three OLu2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLu3Hf tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the tenth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Hf2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu2Hf2 tetrahedra and edges with three OLu3Hf tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.59 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.14–2.32 Å. In the third Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.19–2.45 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.72 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted corner-sharing OLu3Al tetrahedra. In the sixth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with five OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with four OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.32 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.33 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.59 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu2Al2 tetrahedra and edges with three OLu4 tetrahedra. In the third O2- site, O2- is bonded to two Lu3+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OLu2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted OLu3Al tetrahedra that share corners with six OLu4 tetrahedra and an edgeedge with one OLu2Al2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSiAu by Materials Project

LuAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 2.95 Å. All Lu–Si bond lengths are 3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 3.21 Å. All Lu–Si bond lengths are 2.92 Å. Au1+ is bonded in a 6-coordinate geometry to six Lu3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.55 Å. Si4- is bonded in a 3-coordinate geometry to six Lu3+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗