Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ru”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCeRu4 by Materials Project

CeLaRu4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Ce–Ru bond lengths are 3.17 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All La–Ru bond lengths are 3.17 Å. Ru is bonded to three equivalent Ce, three equivalent La, and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuLa3Ce3Ru6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Ru–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErFeRu by Materials Project

ErRuFe 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 Fe atoms. There are four shorter (3.04 Å) and two longer (3.07 Å) Er–Ru bond lengths. There are two shorter (3.05 Å) and four longer (3.11 Å) Er–Fe bond lengths. Ru is bonded to six equivalent Er, two equivalent Ru, and four equivalent Fe atoms to form distorted RuEr6Fe4Ru2 cuboctahedra that share corners with eight equivalent FeEr6Fe2Ru4 cuboctahedra, corners with ten equivalent RuEr6Fe4Ru2 cuboctahedra, edges with six equivalent RuEr6Fe4Ru2 cuboctahedra, faces with six equivalent RuEr6Fe4Ru2 cuboctahedra, and faces with twelve equivalent FeEr6Fe2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.68 Å. All Ru–Fe bond lengths are 2.62 Å. Fe is bonded to six equivalent Er, four equivalent Ru, and two equivalent Fe atoms to form FeEr6Fe2Ru4 cuboctahedra that share corners with eight equivalent RuEr6Fe4Ru2 cuboctahedra, corners with ten equivalent FeEr6Fe2Ru4 cuboctahedra, edges with six equivalent FeEr6Fe2Ru4 cuboctahedra, faces with six equivalent FeEr6Fe2Ru4 cuboctahedra, and faces with twelve equivalent RuEr6Fe4Ru2 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(GeRu)2 by Materials Project

Sm3Ru2Ge2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.54 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.25 Å) Sm–Ru bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.06–3.41 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.56–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Sm and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GeSm8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRu2 by Materials Project

MoRu2Pd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ru atoms to form MoMo6Ru6 cuboctahedra that share corners with six equivalent MoMo6Ru6 cuboctahedra, corners with twelve equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Mo–Mo bond lengths are 2.77 Å. All Mo–Ru bond lengths are 2.68 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with eighteen equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with eight equivalent RuMo3Pd3Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. All Ru–Pd bond lengths are 2.80 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with six equivalent PdPd6Ru6 cuboctahedra, corners with twelve equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeRuRh by Materials Project

CeRuRh is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Rh atoms. There are four shorter (3.15 Å) and two longer (3.23 Å) Ce–Ru bond lengths. There are four shorter (3.05 Å) and two longer (3.28 Å) Ce–Rh bond lengths. Ru is bonded to six equivalent Ce, two equivalent Ru, and four equivalent Rh atoms to form RuCe6Ru2Rh4 cuboctahedra that share corners with eight equivalent RhCe6Ru4Rh2 cuboctahedra, corners with ten equivalent RuCe6Ru2Rh4 cuboctahedra, edges with six equivalent RuCe6Ru2Rh4 cuboctahedra, faces with six equivalent RuCe6Ru2Rh4 cuboctahedra, and faces with twelve equivalent RhCe6Ru4Rh2 cuboctahedra. Both Ru–Ru bond lengths are 2.55 Å. All Ru–Rh bond lengths are 2.72 Å. Rh is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Rh atoms to form RhCe6Ru4Rh2 cuboctahedra that share corners with eight equivalent RuCe6Ru2Rh4 cuboctahedra, corners with ten equivalent RhCe6Ru4Rh2 cuboctahedra, edges with six equivalent RhCe6Ru4Rh2 cuboctahedra, faces with six equivalent RhCe6Ru4Rh2 cuboctahedra, and faces with twelve equivalent RuCe6Ru2Rh4 cuboctahedra. Both Rh–Rh bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoRu3 by Materials Project

Y2Ru3Co is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Co atoms. There are six shorter (3.09 Å) and three longer (3.11 Å) Y–Ru bond lengths. All Y–Co bond lengths are 3.09 Å. Ru is bonded to six equivalent Y, four equivalent Ru, and two equivalent Co atoms to form RuY6Co2Ru4 cuboctahedra that share corners with four equivalent CoY6Ru6 cuboctahedra, corners with fourteen equivalent RuY6Co2Ru4 cuboctahedra, edges with six equivalent RuY6Co2Ru4 cuboctahedra, faces with six equivalent CoY6Ru6 cuboctahedra, and faces with twelve equivalent RuY6Co2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.64 Å. Both Ru–Co bond lengths are 2.64 Å. Co is bonded to six equivalent Y and six equivalent Ru atoms to form CoY6Ru6 cuboctahedra that share corners with six equivalent CoY6Ru6 cuboctahedra, corners with twelve equivalent RuY6Co2Ru4 cuboctahedra, edges with six equivalent CoY6Ru6 cuboctahedra, and faces with eighteen equivalent RuY6Co2Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ge2Ru by Materials Project

Y2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Y–Ru bond lengths are 3.30 Å. There are a spread of Y–Ge bond distances ranging from 2.92–3.24 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Y–Ru bond distances ranging from 3.07–3.18 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.44 Å. Ru is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Y, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Y, one Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPRu by Materials Project

TaRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–2.93 Å. There are a spread of Ta–P bond distances ranging from 2.64–2.72 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Ru, and four equivalent P atoms. Both Ru–Ru bond lengths are 2.78 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.43 Å. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge2Ru by Materials Project

Pr2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.13–3.39 Å. There are a spread of Pr–Ge bond distances ranging from 3.05–3.34 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Pr–Ru bond lengths are 3.47 Å. There are a spread of Pr–Ge bond distances ranging from 3.00–3.46 Å. Ru is bonded in a 4-coordinate geometry to six Pr and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Pr and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr, one Ru, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiRu)2 by Materials Project

Sm3Ru2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Si atoms. There are two shorter (3.06 Å) and two longer (3.19 Å) Sm–Ru bond lengths. There are a spread of Sm–Si bond distances ranging from 2.99–3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four equivalent Ru and five Si atoms. There are a spread of Sm–Ru bond distances ranging from 2.86–3.09 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.55 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Ru–Si bond distances ranging from 2.50–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GeRu)2 by Materials Project

Pr3(RuGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Pr–Ru bond distances ranging from 2.92–3.19 Å. There are a spread of Pr–Ge bond distances ranging from 3.15–3.58 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.14 Å) and two longer (3.25 Å) Pr–Ru bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.09–3.44 Å. Ru is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.62 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Pr and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GePr8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
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↗