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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Hydrothermal solubility of Dy hydroxide as a function of pH and stability of Dy hydroxyl aqueous complexes from 25 to 250 °C

The rare earth elements (REE) have important applications in green energy technologies. The formation of mineral deposits in geologic systems commonly involves hydrothermal fluids which can mobilize the REE. However, the REE speciation is not well known as a function of pH. The thermodynamic properties of REE hydroxyl complexes used in geochemical models are based on the Helgeson-Kirkham-Flowers (HKF) equation of state parameters which were derived by extrapolation of low temperature experimental and estimated data. In this study, Dy hydroxide solubility experiments are combined with available literature data to improve these models from 25 to 250 °C and optimize the thermodynamic properties of Dy 3+ and Dy hydroxyl complexes using GEMSFITS. Batch-type solubility experiments were conducted from 150 to 250 °C and at saturated water vapor pressure in perchloric acid solutions with initial pH values of 2 to 5 in 0.5 pH unit increments. The measured solubility of Dy hydroxide is retrograde with temperature and decreases with pH. The logarithm of total dissolved Dy molality ranges from –2.3 to –5.3 at 150 °C (pH 4.7–5.5), from –2.4 to –5.6 at 200 °C (pH 3.9–5.1), and from –3.7 to –6.9 at 250 °C (pH of 3.4 and 5.0). The optimized standard partial molal Gibbs energies of formation (Δ f G° T ) derived for Dy 3+ and DyOH 2+ display a close to linear relationship with temperature, fitting with previous optimizations based on DyPO 4 solubility data in the literature. A comparison of the optimized ΔfG°T values for aqueous Dy species with predictions from available HKF parameters indicates significant differences ranging from +11 to –26 kJ/mol between 25 and 250 °C. The experimental fits are used to derive the Dy hydroxide solubility products (K s0 ) and formation constants for the hydrolysis of Dy (β n with n = 1 to 3; Dy 3+ + nOH – = DyOH n 3-n ) as a function of temperature. The optimization method presented yields accurate thermodynamic properties for the Dy 3+ aqua ions and the DyOH 2+ species at the acidic to mildly acidic pH studied whereas more experimental work is needed at near-neutral and alkaline conditions to better constrain the other hydroxyl complexes. Furthermore, the optimized thermodynamic data have a significant impact on geochemical modeling of the mobility and solubility of REE minerals in acidic hydrothermal fluids.

58 GEOSCIENCES↗
DOE OSTI2023

On dysprosium utilisation in multi-main-phase Nd–Dy–Fe–B magnets with core–shell microstructures

The development of high-performance Nd–Dy–Fe–B magnets that minimise the consumption of the scarce rare earth (RE) element Dy remains a major global scientific and technological quest. Here, we designed an alloy microstructure comprising of a uniform Dy-lean core–Dy-rich shell in a series of multi-main-phase (MMP) Nd–Dy–Fe–B magnets. The resulting MMP Dy1 and Dy3 magnets with an overall Dy level of 1 and 3 wt.% possessed values of 0.48 and 0.29 T/wt.% of coercivity increment per unit weight percentage of the Dy addition, respectively. Most importantly, the resulting MMP Dy3 magnet exhibited a high coercivity (2.38 T), an excellent thermal stability of the coercivity (|β| = 0.531%/°C), a high squareness factor (> 95%), all with little diminishment in the remanent magnetisation (1.35 T) and maximum energy product (43.6 MGOe). These properties are superior to the currently available sintered Nd–Dy–Fe–B magnets which utilise higher levels of Dy of 5 wt.%. Via magnetic and multi-scale microstructural characterisation experiments and micromagnetic simulations, the formation of the Dy-lean core–Dy-rich shell microstructure is rationalised via solid-state-diffusion and solution reprecipitation during liquid-phase sintering. The Dy-lean core–Dy-rich shell microstructure and the non-ferromagnetic low-Fe RE-rich grain boundary phase led to the synergistic magnetic performance. This is significant in the context of the MMP Nd–Dy–Fe–B magnets being applied to large-scale production. The present work establishes a pathway for the more sustainable utilisation of Dy in permanent magnets via formation of a uniform core–shell microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy by Materials Project

Dy is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.55 Å) Dy–Dy bond lengths. In the second Dy site, Dy is bonded to twelve Dy atoms to form a mixture of edge, face, and corner-sharing DyDy12 cuboctahedra. All Dy–Dy bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In situ Raman investigation of Dy complexation in Cl-bearing aqueous solutions at 20–300 °C

Raman spectroscopy provides a versatile tool for in situ characterization of aqueous rare earth elements (REE) speciation at the molecular level. Complexation of REE with ligands such as Cl – and OH – is of particular interest for understanding the mobility of REE in NaCl-bearing hydrothermal fluids responsible for enriching REE to economic levels in nature. Raman spectroscopic studies of REE speciation in Cl-bearing aqueous fluids are primarily conducted at ambient temperature, whereas natural systems indicate temperatures of >100–600 °C. In this study, the speciation of Dy in acidic chloride-bearing hydrothermal solutions was investigated using confocal Raman spectroscopy with a new capillary Raman heating stage at 20–300 °C. Background solutions (pure water, NaCl-solutions) and solutions with 0.14–1.8 mol kg –1 dissolved DyCl 3 were sealed in quartz capillary cells. Comparison of the spectra for Dy chloride solutions with those for background solutions and the spectra for reference Dy-bearing solids was used to identify Raman bands specific to Dy–O and Dy–Cl bonds. The Raman band for the Dy–O stretching mode of hydrated Dy 3+ aqua ions was measured at 365–384 cm –1 and a Raman band for the Dy–Cl stretching modes of Dy chloride complexes was measured near 240 cm –1 . The Dy–O band decreases systematically with temperature, whereas the Dy–Cl band systematically increases, indicating a systematic increase in the stability of Dy chloride complexes with temperature. Here, this study provides the framework for expanding the use of in situ Raman spectroscopy to investigate the speciation of REE in aqueous solutions to hydrothermal conditions.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Dy(FeSn)6 by Materials Project

DyFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Sn atoms to form distorted DyFe12Sn8 hexagonal bipyramids that share corners with four equivalent DyFe12Sn8 hexagonal bipyramids, faces with twenty-four FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Dy–Fe bond distances ranging from 3.48–3.51 Å. There are a spread of Dy–Sn bond distances ranging from 3.02–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with six FeDy2Fe4Sn6 cuboctahedra, faces with ten FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are two shorter (2.70 Å) and two longer (2.71 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.81 Å. In the third Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Sn atoms to form distorted FeDy2Fe4Sn6 cuboctahedra that share corners with fourteen FeDy2Fe4Sn6 cuboctahedra, edges with seven FeDy2Fe4Sn6 cuboctahedra, faces with nine FeDy2Fe4Sn6 cuboctahedra, and faces with four equivalent DyFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(MnAl)6 by Materials Project

Dy(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.31 Å) Dy–Mn bond lengths. There are a spread of Dy–Al bond distances ranging from 2.91–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Dy, four Mn, and six Al atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.63 Å. In the second Mn site, Mn is bonded to two equivalent Dy, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnDy2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.68 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Mn, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Dy, six Mn, and three Al atoms. There are one shorter (2.82 Å) and two longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Mn, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(GaCo)6 by Materials Project

Dy(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.23 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy, four equivalent Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. There are a spread of Co–Ga bond distances ranging from 2.52–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy, four Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. There are a spread of Co–Ga bond distances ranging from 2.46–2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Co, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, six Co, and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, six Co, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al5Fe)2 by Materials Project

DyFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Dy–Fe bond lengths are 3.41 Å. There are a spread of Dy–Al bond distances ranging from 3.11–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, 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 Dy, 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 Dy, 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 Dy, 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 Dy, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlDyAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiBi)2 by Materials Project

Dy(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.25 Å) and four longer (3.58 Å) Dy–Ni bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.41–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Bi atoms. There are one shorter (2.51 Å) and four longer (2.67 Å) Ni–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Dy and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiPt)2 by Materials Project

Dy(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) Dy–Pt bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Dy–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Dy and four equivalent Si atoms to form distorted PtDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Pt4 tetrahedra, edges with two equivalent SiDy4Pt4 tetrahedra, edges with four equivalent PtDy4Si4 tetrahedra, and faces with four equivalent PtDy4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Pt atoms to form distorted SiDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Si4 tetrahedra, edges with two equivalent PtDy4Si4 tetrahedra, edges with four equivalent SiDy4Pt4 tetrahedra, and faces with four equivalent SiDy4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(InCu)6 by Materials Project

DyCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.52 Å) and eight longer (3.53 Å) Dy–Cu bond lengths. There are a spread of Dy–In bond distances ranging from 3.07–3.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Dy, four Cu, and six In atoms to form a mixture of distorted edge, face, and corner-sharing CuDy2In6Cu4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.79 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.74–2.81 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.74–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Dy, six Cu, and one In atom. The In–In bond length is 3.01 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Dy and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Dy and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Fe5Si)2 by Materials Project

DyFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.94–3.17 Å. All Dy–Si bond lengths are 3.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Dy, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Dy, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with four equivalent SiDy2Fe10 cuboctahedra, corners with ten equivalent FeDy2Fe8Si2 cuboctahedra, edges with two equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, faces with four equivalent SiDy2Fe10 cuboctahedra, and faces with six equivalent FeDy2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Dy and ten Fe atoms to form distorted SiDy2Fe10 cuboctahedra that share corners with six equivalent SiDy2Fe10 cuboctahedra, corners with eight equivalent FeDy2Fe8Si2 cuboctahedra, edges with three equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, a faceface with one SiDy2Fe10 cuboctahedra, and faces with eight equivalent FeDy2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(GePt)2 by Materials Project

Dy(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.21–3.35 Å. There are a spread of Dy–Ge bond distances ranging from 3.13–3.48 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.54 Å. In the second Pt site, Pt is bonded to four equivalent Dy and four equivalent Ge atoms to form distorted PtDy4Ge4 tetrahedra that share corners with twelve equivalent GeDy4Pt4 tetrahedra, edges with two equivalent GeDy4Pt4 tetrahedra, edges with four equivalent PtDy4Ge4 tetrahedra, and faces with four equivalent PtDy4Ge4 tetrahedra. There are a spread of Pt–Ge bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms. In the second Ge site, Ge is bonded to four equivalent Dy and four equivalent Pt atoms to form distorted GeDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Ge4 tetrahedra, edges with two equivalent PtDy4Ge4 tetrahedra, edges with four equivalent GeDy4Pt4 tetrahedra, and faces with four equivalent GeDy4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiNi5)2 by Materials Project

DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.07 Å. All Dy–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with six equivalent SiDy2Ni10 cuboctahedra, corners with twelve NiDy2Si2Ni8 cuboctahedra, edges with four equivalent NiDy2Si2Ni8 cuboctahedra, edges with four equivalent SiDy2Ni10 cuboctahedra, faces with two equivalent SiDy2Ni10 cuboctahedra, and faces with twelve NiDy2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Dy, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with two equivalent SiDy2Ni10 cuboctahedra, edges with five NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with eleven NiDy2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Dy and ten Ni atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with eight NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with ten NiDy2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al2Cu)4 by Materials Project

Dy(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Dy–Cu bond lengths are 3.37 Å. There are four shorter (3.07 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.56 Å) and four longer (2.69 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al2Cr)4 by Materials Project

Dy(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Dy–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cr is bonded to two equivalent Dy, two equivalent Cr, and eight Al atoms to form distorted CrDy2Al8Cr2 cuboctahedra that share corners with eight equivalent AlDy2Al6Cr4 cuboctahedra, corners with ten equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent AlDy2Al6Cr4 cuboctahedra, faces with six equivalent CrDy2Al8Cr2 cuboctahedra, and faces with eight equivalent AlDy2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form distorted AlDy2Al6Cr4 cuboctahedra that share corners with eight equivalent CrDy2Al8Cr2 cuboctahedra, corners with ten equivalent AlDy2Al6Cr4 cuboctahedra, edges with three equivalent AlDy2Al6Cr4 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, faces with seven equivalent AlDy2Al6Cr4 cuboctahedra, and faces with eight equivalent CrDy2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 Å.

36 MATERIALS SCIENCE↗