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

Materials Data on MoPdRuRh by Materials Project

MoRuRhPd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Ru, and three equivalent Rh atoms to form MoMo6Ru3Rh3 cuboctahedra that share corners with six equivalent MoMo6Ru3Rh3 cuboctahedra, corners with twelve equivalent PdPd6Ru3Rh3 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, faces with two equivalent PdPd6Ru3Rh3 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.67 Å. All Mo–Rh bond lengths are 2.69 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with six equivalent RuMo3Pd3Ru6 cuboctahedra, corners with twelve equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RhMo3Pd3Rh6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. All Ru–Pd bond lengths are 2.79 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.83 Å. Pd is bonded to three equivalent Ru, three equivalent Rh, and six equivalent Pd atoms to form PdPd6Ru3Rh3 cuboctahedra that share corners with six equivalent PdPd6Ru3Rh3 cuboctahedra, corners with twelve equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRu2C8(ClO4)2 by Materials Project

CsRu2C4(O4Cl)2(C)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional and consists of sixteen methane molecules and one CsRu2C4(O4Cl)2 framework. In the CsRu2C4(O4Cl)2 framework, Cs1+ is bonded in a 10-coordinate geometry to six O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.67 Å. There are two shorter (3.46 Å) and two longer (3.60 Å) Cs–Cl bond lengths. Ru+4.50+ is bonded in a square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Ru–O bond distances ranging from 2.04–2.06 Å. The Ru–Cl bond length is 2.45 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+4.50+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ru+4.50+, and one C1+ atom. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ru+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCoRu by Materials Project

ErRuCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Co atoms. There are four shorter (3.02 Å) and two longer (3.05 Å) Er–Ru bond lengths. There are four shorter (3.02 Å) and two longer (3.06 Å) Er–Co bond lengths. Ru is bonded to six equivalent Er, two equivalent Ru, and four equivalent Co atoms to form RuEr6Co4Ru2 cuboctahedra that share corners with eight equivalent CoEr6Co2Ru4 cuboctahedra, corners with ten equivalent RuEr6Co4Ru2 cuboctahedra, edges with six equivalent RuEr6Co4Ru2 cuboctahedra, faces with six equivalent RuEr6Co4Ru2 cuboctahedra, and faces with twelve equivalent CoEr6Co2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.57 Å. All Ru–Co bond lengths are 2.59 Å. Co is bonded to six equivalent Er, four equivalent Ru, and two equivalent Co atoms to form CoEr6Co2Ru4 cuboctahedra that share corners with eight equivalent RuEr6Co4Ru2 cuboctahedra, corners with ten equivalent CoEr6Co2Ru4 cuboctahedra, edges with six equivalent CoEr6Co2Ru4 cuboctahedra, faces with six equivalent CoEr6Co2Ru4 cuboctahedra, and faces with twelve equivalent RuEr6Co4Ru2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2NiRu3 by Materials Project

Ce2Ru3Ni crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Ni atoms. There are three shorter (3.06 Å) and six longer (3.10 Å) Ce–Ru bond lengths. All Ce–Ni bond lengths are 3.13 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Ni atoms to form distorted RuCe6Ni2Ru4 cuboctahedra that share corners with four equivalent NiCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Ni2Ru4 cuboctahedra, edges with six equivalent RuCe6Ni2Ru4 cuboctahedra, faces with six equivalent NiCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Ni2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.67 Å. Both Ru–Ni bond lengths are 2.61 Å. Ni is bonded to six equivalent Ce and six equivalent Ru atoms to form NiCe6Ru6 cuboctahedra that share corners with six equivalent NiCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Ni2Ru4 cuboctahedra, edges with six equivalent NiCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Ni2Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCoRu by Materials Project

HoRuCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Co atoms. There are four shorter (3.03 Å) and two longer (3.05 Å) Ho–Ru bond lengths. There are four shorter (3.03 Å) and two longer (3.06 Å) Ho–Co bond lengths. Ru is bonded to six equivalent Ho, two equivalent Ru, and four equivalent Co atoms to form RuHo6Co4Ru2 cuboctahedra that share corners with eight equivalent CoHo6Co2Ru4 cuboctahedra, corners with ten equivalent RuHo6Co4Ru2 cuboctahedra, edges with six equivalent RuHo6Co4Ru2 cuboctahedra, faces with six equivalent RuHo6Co4Ru2 cuboctahedra, and faces with twelve equivalent CoHo6Co2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.58 Å. All Ru–Co bond lengths are 2.60 Å. Co is bonded to six equivalent Ho, four equivalent Ru, and two equivalent Co atoms to form CoHo6Co2Ru4 cuboctahedra that share corners with eight equivalent RuHo6Co4Ru2 cuboctahedra, corners with ten equivalent CoHo6Co2Ru4 cuboctahedra, edges with six equivalent CoHo6Co2Ru4 cuboctahedra, faces with six equivalent CoHo6Co2Ru4 cuboctahedra, and faces with twelve equivalent RuHo6Co4Ru2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preparation, characterization, and structural studies of new ruthenium(II) and ruthenium(III) complexes incorporating pyrazole ligands

Multimetallic complexes containing disparate metals have been established to have practical utilities. We previously reported a strategy for preparing such species by using combinations of neutral pyrazole (Hpyz, C 3 N 2 H 4 ) and anionic pyrazolyl ligands (pyz, C 3 N 2 H 3 – ), and herein are reported several new complexes that should be capable of incorporating a second metal center. Two of the complexes, [Ru(1,5-cod)(Hpyz) 3 Cl][BPh 4 ] and Ru(1,5-cod)(Hpyz) 2 (pyz) 2 (cod = cyclooctadiene), were prepared from [Ru(cod)Cl 2 ] 2 , while [Ru(tmeda)(Hpyz) 2 Cl 2 ][BF 4 ] (tmeda = tetramethylethylenediamine) was prepared from the neutral Ru(II) complex Ru(tmeda)(Hpyz) 2 Cl 2 via one electron oxidation by the ferricinium ion. The first two complexes, one cationic and the other uncharged, involve Ru(II), while the tmeda complex involves Ru(III). Finally, all three species have been structurally characterized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Direct Evidence for Buffer-Enhanced Proton-Coupled Electron Transfer Generation of a High-Valent Metal-Oxo Complex

Here, the oxidation of metal-aquo and -hydroxo complexes to generate the high-valent metal-oxo species used in oxidative catalysis is often kinetically slow due to sluggish proton transfer between ligated −H 2 O/–OH in the proton-coupled electron transfer (PCET) chemistry. In this research, a ruthenium water oxidation catalyst anchored to a conductive tin-doped indium oxide (ITO) thin film, abbreviated ITO|Ru II –OH 2 , was characterized by spectroscopic and electrochemical methods in acetate or phosphate buffers. The deprotonated intermediate, Ru II –OH, was observed spectroscopically in the PCET half-reaction ITO(e – )|Ru III –OH + H + → ITO|Ru II –OH 2 indicating an underlying stepwise ET-PT mechanism. In contrast, at elevated buffer concentrations, this intermediate was absent, and a 2–4 order of magnitude increase in the proton transfer rate constant was observed. Kinetic data for this PCET reaction measured as a function of the driving force provided the reorganization energy λ = 1.05 eV and was assigned to a concerted electron–proton transfer (EPT) mechanism. In addition, the standard heterogeneous rate constants for two PCET equilibria, Ru III –OH + H + + e – ⇌ Ru II –OH 2 and Ru IV = O + H + + e – ⇌ Ru III –OH were enhanced by these same buffers. Collectively, the data show that the added buffers can enhance the kinetics and thermodynamics for PCET reactions relevant to oxidative catalysis.

Catalysts↗
DOE OSTI2022

Role of Bifunctional Ru/Acid Catalysts in the Selective Hydrocracking of Polyethylene and Polypropylene Waste to Liquid Hydrocarbons

Hydrogenolysis of C–C bonds over Ru-based catalysts has emerged as a deconstruction strategy to convert single-use polyolefin waste to liquid alkanes at relatively mild conditions, but this approach exhibits limitations, including methane formation resulting from terminal C–C bond scission. In this study, a variety of catalysts were investigated for the reductive deconstruction of polyethylene (PE) and polypropylene (PP) to identify supports that promote nonterminal C–C bond scission. We found that Ru nanoparticles supported on Brønsted-acidic zeolites with the faujasite (FAU) and Beta (BEA) topologies were highly active for the cleavage of C–C bonds in PE and PP, exhibiting improved liquid yields and suppressed methane formation. For the deconstruction of PE, supporting ruthenium nanoparticles (5 wt %) on FAU increased the yields of liquid alkanes to 67% compared to 33% over an inert silica support (5 wt % Ru/SiO 2 ) at 200 °C, 16 h, under 30 bar of H2. A dramatic selectivity enhancement toward liquid hydrocarbons was also observed for PP over Ru/FAU and Ru/BEA compared to Ru/SiO 2 . To understand the origin of this selectivity improvement, a combination of ex situ and operando characterization techniques were used to reveal that both catalyst structure and acidity play key roles in PE and PP conversion. Operando X-ray absorption spectroscopy studies with model polyolefins over Ru-supported catalysts with varying acidity levels revealed that the local chemical environment of Ru [0] during the reaction is consistent across multiple acidic supports, although the onset of reduction during synthesis of the nanoparticles varies across different supports. These results, combined with reactivity data, demonstrate the importance of the acid-noble metal cooperativity in promoting selective C–C bond scission toward liquid alkanes that shifts the mechanism from hydrogenolysis to ideal hydrocracking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Etching-Chemistry-Driven Ruthenium Doping on Ti 3 C 2 T x MXene for Optimizing Electrochemical Performance

We demonstrate that the etching chemistry used during MXene synthesis from Ti 3 AlC 2 MAX phase significantly influences surface functionalization and structural vacancies, which in turn affect ruthenium (Ru) ion interactions. Using hydrofluoric acid (HF) and ammonium bifluoride (NH 4 HF 2 ) as etchants, we obtained MXene surfaces with distinct functional groups and Ti vacancies that impact Ru ion interactions and electrochemical performance. Both MXene variants (labeled MX(H) and MX(N), respectively) exhibited negative zeta potentials in their pristine state, but upon the addition of Ru the zeta potential for MX(H) reached 12.9 mV while that for MX(N) remained negative at −6.4 mV. This adsorption resulted in a 14.4-fold increase in the specific capacitance of MX(H)/Ru compared to pristine MX(H), whereas MX(N)/Ru exhibited only a 4.4-fold increase over its pristine counterpart. X-ray diffraction analysis identified the formation of ammonium titanium oxide fluoride, (NH 4 ) 3 TiOF 5 , on MX(N), which likely contributed to its reduced Ru adsorption. X-ray photoelectron spectroscopy suggested the presence of Ti vacancies in both MXene variants; however, their behavior toward Ru accommodation differed markedly, with MX(H) showing the most obvious shift in the Ti 2p peak in the XPS survey spectrum, while MX(N) showed the most obvious shift in the C 1s peak. Electron paramagnetic resonance spectroscopy further demonstrated a distinct alteration in the spectral signatures of MX(H) upon Ru addition, in contrast to the negligible changes in MX(N), indicating effective passivation of the Ti defect sites in MX(H) via vacancy-assisted Ru doping. Cyclic voltammetry showed that Ru-incorporated MX(H) nanocomposites exhibit more efficient redox-active sites, as reflected in their higher capacitance values. These findings highlight the pivotal role of MXene surface chemistry in controlling cation adsorption, providing valuable insights for the rational design of high-performance electrodes.

2D surface engineering↗
DOE OSTI2024

Enhanced nucleation mechanism in ruthenium atomic layer deposition: Exploring surface termination and precursor ligand effects with RuCpEt(CO)2

Miniaturization of microelectronic devices necessitates atomic precision in manufacturing techniques, particularly in the deposition of thin films. Atomic layer deposition (ALD) is recognized for its precision in controlling film thickness and composition on intricate three-dimensional structures. This study focuses on the ALD nucleation and growth mechanisms of ruthenium (Ru), a metal that has significant future implications for microelectronics. Despite its advantages, the deposition of a high surface-free energy material like Ru on a low surface-free energy material such as an oxide often faces challenges of large nucleation delays and non-uniform growth. To address these challenges, we explored the effectiveness of organometallic surface pretreatments using trimethylaluminum (TMA) or diethylzinc (DEZ) to enhance Ru film nucleation and growth. Our study employed a less-studied Ru precursor, cyclopentadienylethyl(dicarbonyl)ruthenium [RuCpEt(CO)2], which demonstrated promising results in terms of reduced nucleation delay and increased film continuity. Ru ALD was performed on silicon substrates with native oxide, using RuCpEt(CO)2 and O2 as coreactants. Our findings reveal that surface pretreatment significantly improves nucleation density and film thickness within the initial 60 ALD cycles, achieving up to a 3.2-fold increase in Ru surface coverage compared to nonpretreated substrates. Supported by density functional theory calculations, we propose that the enhanced nucleation observed with RuCpEt(CO)2 compared to previously-studied Ru(Cp)2 is due to two key mechanisms: the facilitated removal of CO ligands during deposition, which enhances the reactivity of the precursor, and a hydrogen-abstraction reaction involving the ethyl ligand of RuCpEt(CO)2 and the metal-alkyl groups on the surface. This study not only advances our understanding of Ru ALD processes but also highlights the significant impact of precursor chemistry and surface treatments in optimizing ALD for advanced microelectronic applications.

Materials Science↗
DOE OSTI2024

Liquid organic hydrogen carriers for long-duration energy storage

Liquid organic hydrogen carrier (LOHC) systems are an excellent alternative to pressurized gas and liquid hydrogen storage technologies due to their high volumetric storage capacities and straightforward adaptation to existing infrastructure. Here, we investigate various molecular and heterogenized Ru, Mn, and Fe catalysts for the reversible (de)hydrogenation of polyols. Mn catalysts, Mn-MACHO(Ph) (1) and Mn-MACHO(iPr)BH 4 (2-BH 4 ) were found to maintain catalytic activity for hydrogen production comparable to the Ru analogs, with greater than 98% conversion of 1,4 butanediol and quantitative hydrogen production. Furthermore, to assess the viability of utilizing heterogenized molecular catalysts for 1,4 butanediol (de)hydrogenation, molecular catalysts, Mn-MACHO(Ph), Ru-MACHO(Ph), and Ru-9, were polymerized to form Mn-MACHO-Poly, Ru-MACHO-Poly, and Ru-9-Poly respectively. These catalysts were then used to assess (de)hydrogenation of polyols, ethylene glycol and 1,4 butanediol. These studies reveal that Ru-MACHO-Poly is an efficient dehydrogenation catalyst with 99% conversion and a hydrogen percent yield of 96%. In addition, Ru-MACHO-Poly is a competent hydrogenation catalyst with approximately 98% conversion back to 1,4 butanediol based on quantitative NMR measurements. Overall, the data suggest these molecular and heterogenized catalysts have potential for practical use in polyalcohol-based LOHC systems.

08 HYDROGEN↗
DOE OSTI2020

Materials Data on Pr3RuI3 by Materials Project

Pr3I3Ru crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 square pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3RuI3 by Materials Project

Y3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ru and three I atoms to form distorted edge-sharing YRu3I3 octahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Y–Ru bond lengths. There are one shorter (3.29 Å) and two longer (3.37 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and four I atoms. Both Y–Ru bond lengths are 2.80 Å. There are a spread of Y–I bond distances ranging from 3.26–3.52 Å. Ru is bonded to six Y atoms to form distorted edge-sharing RuY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4RuI5 by Materials Project

Y4RuI5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.13–3.54 Å. In the second Y site, Y is bonded to three equivalent Ru and three I atoms to form edge-sharing YRu3I3 octahedra. There are two shorter (2.84 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.24 Å) and two longer (3.38 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Y–Ru bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.13–3.56 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6RuI10 by Materials Project

Y6RuI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ru bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ru bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.06–3.41 Å. In the third Y site, Y is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ru bond length is 2.78 Å. There are a spread of Y–I bond distances ranging from 3.03–3.31 Å. Ru is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ru2 by Materials Project

Dy5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.74–3.40 Å. In the second Dy site, Dy is bonded to four equivalent Ru atoms to form distorted edge-sharing DyRu4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Dy–Ru bond lengths. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.83–3.04 Å. Ru is bonded in a 7-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce7Ru3 by Materials Project

Ce7Ru3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted water-like geometry to four equivalent Ru atoms. There are two shorter (2.83 Å) and two longer (3.42 Å) Ce–Ru bond lengths. In the second Ce site, Ce is bonded in a 3-coordinate geometry to four equivalent Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.70–3.40 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Ce–Ru bond lengths are 2.97 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4RuI2 by Materials Project

RuBi4I2 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two RuBi4I2 ribbons oriented in the (0, 0, 1) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are four shorter (2.80 Å) and four longer (2.94 Å) Ru–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent I atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) Bi–I bond lengths. I is bonded in a 2-coordinate geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗