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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb(HoSe2)2 by Materials Project

Yb(HoSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.83 Å) and four longer (2.89 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Ho3+ atoms to form a mixture of corner and edge-sharing SeYb2Ho3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Triacylglycerol stability limits futile cycles and inhibition of carbon capture in oil-accumulating leaves

Engineering plant vegetative tissue to accumulate triacylglycerols (TAG, e.g. oil) can increase the amount of oil harvested per acre to levels that exceed current oilseed crops. Engineered tobacco (Nicotiana tabacum) lines that accumulate 15% to 30% oil of leaf dry weight resulted in starkly different metabolic phenotypes. In-depth analysis of the leaf lipid accumulation and 14 CO 2 tracking describe metabolic adaptations to the leaf oil engineering. An oil-for-membrane lipid tradeoff in the 15% oil line (referred to as HO) was surprisingly not further exacerbated when lipid production was enhanced to 30% (LEAFY COTYLEDON 2 (LEC2) line). The HO line exhibited a futile cycle that limited TAG yield through exchange with starch, altered carbon flux into various metabolite pools and end products, and suggested interference of the glyoxylate cycle with photorespiration that limited CO 2 assimilation by 50%. In contrast, inclusion of the LEC2 transcription factor in tobacco improved TAG stability, alleviated the TAG-to-starch futile cycle, and recovered CO 2 assimilation and plant growth comparable to wild type but with much higher lipid levels in leaves. Thus, the unstable production of storage reserves and futile cycling limit vegetative oil engineering approaches. The capacity to overcome futile cycles and maintain enhanced stable TAG levels in LEC2 demonstrated the importance of considering unanticipated metabolic adaptations while engineering vegetative oil crops.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ho2Ga3(Fe7C)2 by Materials Project

Ho2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 3.03–3.31 Å. There are two shorter (3.32 Å) and one longer (3.38 Å) Ho–Ga bond lengths. Both Ho–C bond lengths are 2.51 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.78 Å. There are one shorter (2.65 Å) and two longer (2.66 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Ho, seven Fe, and two equivalent Ga atoms to form FeHo3Ga2Fe7 cuboctahedra that share corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with five GaHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, edges with three GaHo2Fe10 cuboctahedra, a faceface with one FeHo3Ga2Fe7 cuboctahedra, faces with three GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.60 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.61 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.84 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with four equivalent GaHo2Fe10 cuboctahedra, corners with six equivalent FeHo3Ga2Fe7 cuboctahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four equivalent GaHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with two equivalent FeHo3Ga2Fe7 cuboctahedra, corners with four GaHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent GaHo2Fe10 cuboctahedra, corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, and faces with four GaHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced Selectivity for C 2 H 4 Production from C 2 H 6 on Partially Chlorinated IrO 2 (110) Surfaces

Modifying metal oxide surfaces to limit their oxidizing activity can provide a means of improving catalytic selectivity toward the partial oxidation of light alkanes. Here, in this study, we investigated the oxidation of C 2 H 6 on Cl-modified IrO 2 (110) surfaces using temperature-programmed reaction spectroscopy (TPRS) and first-principles microkinetic modeling. We find that substituting Cl for O in the IrO 2 (110) surface enhances the selectivity for C 2 H 6 conversion to C 2 H 4 during TPRS by suppressing extensive oxidation to CO x products, while also either enhancing C 2 H 4 production or altering it to a lesser extent, depending on the initial C 2 H 6 coverage. The C 2 H 4 selectivity increased with increasing C 2 H 6 and Cl coverage, but reached a limiting value below 50%. The Cl coverage changed negligibly during C 2 H 6 oxidation, and the surface reactivity decreased only marginally for Cl coverages up to 0.5 ML (monolayer). TPRS simulations using a microkinetic model predict C 2 H 4 and CO x product yields as a function of the Cl coverage that agree closely with the experimental results. According to the simulations, C 2 H 6 conversion to C 2 H 4 occurs on Cl-IrO 2 (110) by the hydrogenation of C 2 H 3 * species adsorbed in blocked states, in which neighboring sites are occupied only by unreactive HO and Cl species. The microkinetic modeling shows that H-hopping away from surface HO groups provides a relatively efficient route for C 2 H 3 * to escape blocked configurations and dehydrogenate, and that this process can limit the C 2 H 4 selectivity on Cl-IrO 2 (110) under the conditions studied. Overall, our results demonstrate that Cl-substitution into IrO 2 (110) enhances the selectivity for C 2 H 4 production from C 2 H 6 and provides insights into the reaction mechanism that can guide strategies to further improve the C 2 H 4 selectivity.

IrO2↗
DOE OSTI2020

Materials Data on CaB2(HO)8 by Materials Project

Ca(B(OH)4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(B(OH)4)2 sheet oriented in the (0, 1, 1) direction. Ca2+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. There are eight 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 1.00 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB2(HO)8 by Materials Project

Ca(B(OH)4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(B(OH)4)2 sheet oriented in the (0, 1, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight 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 0.99 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 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis and characterization of the rare-earth chloride complexes with N,N,N',N' -tetramethylmalonamide

Exploration of the solid-state chemistry of the f-elements and their coordination chemistry can assist in understanding the speciation of these elements in solution, which, in turn, can aid in the interpretation of their chemical behavior in complex liquid-liquid separations. Within these separation processes, malonamides are common organic extractants that are used for complexing both lanthanides and actinides, thus it is relevant to understand the malonamide ligand complexation under various conditions. In this work, we investigate solid-state complexes of the rare-earth chlorides with N,N,N',N' -tetramethylmalonamide (TMMA) across the entire lanthanide series. Here, we isolated two structural families of compounds Ln(TMMA) 2 Cl 3 Ln = La–Dy and [Ln(TMMA) 2 (H 2 O) 4 ]Cl 3 • x H 2 O x = 0,4 Ln = Ho–Lu, showing differences in chloride coordination from the inner-sphere complex for early lanthanides to outer-sphere for the late lanthanides. Both structural series were additionally analyzed by both IR and Raman spectroscopy confirming similarities in malonamide ligand coordination modes, while showing differences in vibrational features associated with chloride and aqua ligand coordination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hydrophobic Nanoconfinement Enhances CO 2 Conversion to H 2 CO 3

Understanding the formation of H 2 CO 3 in water from CO 2 is important in environmental and industrial processes. Although numerous investigations have studied this reaction, the conversion of CO 2 to H 2 CO 3 in nanopores, and how it differs from that in bulk water, has not been understood. We use ReaxFF metadynamics molecular simulations to demonstrate striking differences in the free energy of CO 2 conversion to H 2 CO 3 in bulk and nanoconfined aqueous environments. We find that nanoconfinement not only reduces the energy barrier but also reverses the reaction from endothermic in bulk water to exothermic in nanoconfined water. Also, charged intermediates are observed more often under nanoconfinement than in bulk water. Stronger solvation and more favorable proton transfer with increasing nanoconfinement enhance the thermodynamics and kinetics of the reaction. Here our results provide a detailed mechanistic understanding of an important step in the carbonation process, which depends intricately on confinement, surface chemistry, and CO 2 concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Hard X-Ray Emission and the Ionizing Source in LINERs

We report X-ray fluxes in the 2-10 keV band from LINERs (low-ionization nuclear emission-line regions) and low-luminosity Seyfert galaxies obtained with the ASCA satellite. Observed X-ray luminosities are in the range between 4 x 10(exp 39) and 5 x 10(exp 41) ergs/s, which are significantly smaller than that of the "classical" low-luminosity Seyfert 1 galaxy NGC 4051. We found that X-ray luminosities in 2-10 keV of LINERs with broad H.alpha emission in their optical spectra (LINER 1s) are proportional to their Ha luminosities. This correlation strongly supports the hypothesis that the dominant ionizing source in LINER 1s is photoionization by hard photons from low-luminosity AGNs. On the other hand, the X-ray luminosities of most LINERs without broad H.alpha emission (LINER 2s) in our sample are lower than LINER 1s at a given H.alpha luminosity. The observed X-ray luminosities in these objects are insufficient to power their H.alpha luminosities, suggesting that their primary ionizing source is other than an AGN, or that an AGN, if present, is obscured even at energies above 2 keV.

Terashima, Yuichi↗
DOE OSTI2020

Materials Data on Ho5(Ge5Ir2)2 by Materials Project

Ho5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Ho–Ir bond lengths are 3.21 Å. There are eight shorter (3.01 Å) and four longer (3.36 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ir and eight Ge atoms. All Ho–Ir bond lengths are 3.21 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.26 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and four Ge atoms. Both Ho–Ir bond lengths are 3.16 Å. There are two shorter (2.78 Å) and two longer (2.82 Å) Ho–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to four Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ho, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four Ho and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four Ho and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(SiNi3)2 by Materials Project

Ho3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.81 Å) and four longer (2.92 Å) Ho–Ni bond lengths. All Ho–Si bond lengths are 3.10 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to six equivalent Ho and six equivalent Ni atoms to form a mixture of corner and face-sharing SiHo6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lanthanide Sulfate Recovery by Synergistic Dimethyl Ether and Na 2 SO 4 Fractional Crystallization

Lanthanides (Lns) are important to many technologies including magnets used in high-efficiency traction motors and generators. While commonly occurring in the environment and industrial waste streams, Ln are generally present at low concentrations. This work demonstrates synergistic Ln recovery from an aqueous magnet leachate to single ppm concentrations using Na 2 SO 4 addition and subsequent dimethyl ether-driven fractional crystallization (DME-FC) treatment. It is found that combining DME-FC with low concentrations of Na 2 SO 4 (≈0.1 M) results in synergistic isolation of Lns while making use of Na 2 SO 4 , an excessive byproduct of hydrometallurgical metal production. Combined Na 2 SO 4 + DME reduces Ln metal ion (Pr, Nd, Sm, Gd, Dy, and Ho) solubilities by 700–27,000x with final concentrations ranging from 2 ppm to 200 ppm. Separately, Na 2 SO 4 0.1 M provides a 10–200x reduction and DME provides a 90–1,400x reduction in Ln solubilities. Final Ln concentrations of the combined process are 99.8% lower than what is achieved with each individual process.

dimethyl ether↗
DOE OSTI2020

Materials Data on Fe3P2(HO)8 by Materials Project

Fe3P2(HO2)4(H2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two Fe3P2(HO2)4 sheets oriented in the (0, 1, 0) direction. In each Fe3P2(HO2)4 sheet, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.09 Å. There are two shorter (1.99 Å) and two longer (2.22 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.87 Å. P1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a distorted single-bond geometry to one Fe2+ and one H1+ atom. The H–H bond length is 0.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sc2S7 by Materials Project

Ho3Sc2S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent HoS6 octahedra, corners with four ScS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ho–S bond distances ranging from 2.72–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS6 octahedra, corners with six ScS6 octahedra, edges with four ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.74–2.91 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three ScS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent ScS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.65–2.75 Å. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.70 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one ScS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.55 Å) and four longer (2.63 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and one Sc+2.50+ atom to form distorted SHo3Sc tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo4Sc trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ho3+ and two Sc+2.50+ atoms to form distorted SHo2Sc2 tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo3Sc2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo2Sc2 tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Sc+2.50+ atom to form distorted SHo4Sc trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo3Sc tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo3Sc tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo4Sc trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo2Sc2 tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo3Sc2 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4In(NiGe2)2 by Materials Project

Ho4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.97 Å) and two longer (3.30 Å) Ho–Ni bond lengths. Both Ho–In bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.06 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.03 Å) and one longer (3.05 Å) Ho–Ni bond lengths. Both Ho–In bond lengths are 3.40 Å. There are a spread of Ho–Ge bond distances ranging from 2.96–3.29 Å. Ni is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.56 Å. In is bonded to eight Ho and four Ge atoms to form face-sharing InHo8Ge4 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.11 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(In2Pt)2 by Materials Project

Ho5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ho–Pt bond lengths are 2.82 Å. There are a spread of Ho–In bond distances ranging from 3.22–3.39 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Ho–Pt bond lengths. There are a spread of Ho–In bond distances ranging from 3.33–3.42 Å. In the third Ho site, Ho is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.23 Å) and four longer (3.33 Å) Ho–In bond lengths. Pt is bonded in a 9-coordinate geometry to six Ho and three In atoms. There are a spread of Pt–In bond distances ranging from 2.92–3.37 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Ho, two equivalent Pt, and one In atom. The In–In bond length is 3.36 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Ho, one Pt, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(SiSb)2 by Materials Project

Ho5(SiSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Si and three equivalent Sb atoms to form distorted HoSi3Sb3 pentagonal pyramids that share corners with three equivalent HoSi4Sb2 octahedra, corners with ten equivalent HoSi3Sb3 pentagonal pyramids, edges with seven equivalent HoSi3Sb3 pentagonal pyramids, faces with two equivalent HoSi4Sb2 octahedra, and faces with two equivalent HoSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ho–Si bond distances ranging from 2.94–3.02 Å. There are a spread of Ho–Sb bond distances ranging from 3.13–3.17 Å. In the second Ho site, Ho is bonded to four equivalent Si and two equivalent Sb atoms to form HoSi4Sb2 octahedra that share corners with four equivalent HoSi4Sb2 octahedra, corners with twelve equivalent HoSi3Sb3 pentagonal pyramids, and faces with eight equivalent HoSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.05 Å) and two longer (3.07 Å) Ho–Si bond lengths. Both Ho–Sb bond lengths are 3.10 Å. Si is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded to seven Ho atoms to form a mixture of distorted edge and corner-sharing SbHo7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11(In3Si2)2 by Materials Project

Ho11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.35 Å) and two longer (3.41 Å) Ho–In bond lengths. There are a spread of Ho–Si bond distances ranging from 3.04–3.16 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.07 Å) and two longer (3.33 Å) Ho–In bond lengths. There are two shorter (2.96 Å) and one longer (2.97 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.29 Å) and two longer (3.44 Å) Ho–In bond lengths. There are two shorter (2.81 Å) and two longer (3.30 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.32 Å) and four longer (3.46 Å) Ho–In bond lengths. The Ho–Si bond length is 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ho and two In atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Ho and four In atoms. Both In–In bond lengths are 2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗