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At least 919 records · Page 51
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DOE OSTI2020

Materials Data on YbFeCu by Materials Project

YbFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are two shorter (3.02 Å) and four longer (3.06 Å) Yb–Fe bond lengths. There are four shorter (2.92 Å) and two longer (3.13 Å) Yb–Cu bond lengths. Fe is bonded to six equivalent Yb, two equivalent Fe, and four equivalent Cu atoms to form FeYb6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuYb6Fe4Cu2 cuboctahedra, corners with ten equivalent FeYb6Fe2Cu4 cuboctahedra, edges with six equivalent FeYb6Fe2Cu4 cuboctahedra, faces with six equivalent FeYb6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuYb6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Cu bond lengths are 2.59 Å. Cu is bonded to six equivalent Yb, four equivalent Fe, and two equivalent Cu atoms to form CuYb6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeYb6Fe2Cu4 cuboctahedra, corners with ten equivalent CuYb6Fe4Cu2 cuboctahedra, edges with six equivalent CuYb6Fe4Cu2 cuboctahedra, faces with six equivalent CuYb6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeYb6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu4Au by Materials Project

YbAuCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Yb–Au bond lengths are 3.06 Å. All Yb–Cu bond lengths are 2.93 Å. Au is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.93 Å. Cu is bonded to three equivalent Yb, three equivalent Au, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuYb3Cu6Au3 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chemical durability of multicomponent lanthanide zirconate solid solutions

Multicomponent zirconate solid solutions A 2 Zr 2 O 7 (A= (Sm,Yb), (Sm,Yb,Gd), (Sm,Yb,Gd,Er), and (Sm,Yb,Gd,Er,Dy)) were synthesized through spark plasma sintering and their chemical durability was investigated via semi-dynamic leaching tests in pH = 1 nitric acid at 90°C. Incongruent dissolution occurred for all samples with the preferential elemental release of zirconium in all A 2 Zr 2 O 7 except for high entropy (Sm,Yb,Gd,Er,Dy)Zr 2 O 7 which displays a congruent release of the A-site elements and Zr. A strong positive correlation was found between the lanthanide elemental release rates and the A-site cation size disorder, whereas a negative correlation was observed between the elemental release rates and mixing entropy.

36 MATERIALS SCIENCE↗
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 YbSiAu by Materials Project

YbAuSi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Yb–Au bond lengths. There are two shorter (3.08 Å) and four longer (3.32 Å) Yb–Si bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. There are four shorter (3.11 Å) and two longer (3.26 Å) Yb–Au bond lengths. There are four shorter (3.00 Å) and two longer (3.19 Å) Yb–Si bond lengths. Au1+ is bonded in a 10-coordinate geometry to six Yb3+ and three equivalent Si4- atoms. There are two shorter (2.59 Å) and one longer (2.63 Å) Au–Si bond lengths. Si4- is bonded in a 3-coordinate geometry to six Yb3+, three equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa4 by Materials Project

YbGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.31 Å) and eight longer (3.45 Å) Yb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Yb and eight Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn5Rh by Materials Project

YbRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with four equivalent YbIn12 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra. There are eight shorter (3.26 Å) and four longer (3.31 Å) Yb–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Yb and eight equivalent In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra. All In–In bond lengths are 3.26 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Rh, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbGe2 by Materials Project

LiYbGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.60–2.77 Å. Yb is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Yb, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Yb, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Si2S3O7 by Materials Project

Yb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Yb–S bond lengths. There are one shorter (2.19 Å) and two longer (2.23 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Yb–S bond length is 2.75 Å. There are a spread of Yb–O bond distances ranging from 2.38–2.65 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Yb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Yb3+ and two equivalent O2- atoms. Both S–O bond lengths are 3.49 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S2- atom. The S–S bond length is 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Yb3+ and one Si4+ atom to form distorted corner-sharing OYb3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu5 by Materials Project

YbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.87 Å) and twelve longer (3.22 Å) Yb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbIn5Co by Materials Project

YbCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form a mixture of face and corner-sharing YbIn12 cuboctahedra. There are four shorter (3.25 Å) and eight longer (3.28 Å) Yb–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.72 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.91–3.28 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Yb and eight equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnGe by Materials Project

YbMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.96 Å) and four longer (2.99 Å) Yb–Ge bond lengths. Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Mn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Mn atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Yb and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2S2O by Materials Project

Yb2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted single-bond geometry to five S2- and one O2- atom. There are a spread of Yb–S bond distances ranging from 2.83–3.15 Å. The Yb–O bond length is 2.03 Å. In the second Yb3+ site, Yb3+ is bonded in a 3-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.16 Å. There are a spread of Yb–O bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.15 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.15 Å. O2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbNi5 by Materials Project

YbNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb 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) Yb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and nine Ni atoms. There are six shorter (2.41 Å) and three longer (2.78 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Si5 by Materials Project

Yb3Si5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Yb–Si bond distances ranging from 3.10–3.20 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six equivalent Yb and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbClO by Materials Project

YbOCl is Cotunnite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YbOCl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.77 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cl6O by Materials Project

Yb4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Yb–O bond length is 2.19 Å. There are three shorter (2.80 Å) and three longer (3.05 Å) Yb–Cl bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Yb–O bond length is 2.21 Å. There are a spread of Yb–Cl bond distances ranging from 2.78–3.12 Å. O2- is bonded in a tetrahedral geometry to four Yb2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Yb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3SiO by Materials Project

Yb3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.10–3.52 Å. Both Yb–O bond lengths are 2.34 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.09–3.50 Å. Both Yb–O bond lengths are 2.34 Å. Si4- is bonded to twelve Yb2+ atoms to form distorted SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗