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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Catalytic N–H Bond Formation Promoted by a Ruthenium Hydride Complex Bearing a Redox-Active Pyrimidine-Imine Ligand

The synthesis of a piano-stool ruthenium hydride, [(η 5 -C 5 Me 5 )Ru(PmIm)H] (PmIm = (N-(1,3,5-trimethylphenyl)-1-(pyrimidin-2-yl)ethan-1-imine) for the dual purpose of catalytic dihydrogen activation and subsequent hydrogen atom transfer for the formation of weak chemical bonds is described. Introduction of a neutral, potentially redox-active PmIm supporting ligand was designed to eliminate the possibility of deleterious C(sp 2 )–H reductive coupling and elimination that has been identified as a deactivation pathway with related rhodium and iridium catalysts. Treatment of [(η 5 -C 5 Me 5 )RuCl 2 ] n with one equivalent PmIm ligand in the presence of zinc and sodium methoxide resulted in isolation of the diruthenium complex, [(η 5 -C 5 Me 5 )Ru(PmIm)] 2 , arising from C–C bond formation between two PmIm chelates. Addition of H 2 to the ruthenium dimer under both thermal and blue light irradiation conditions furnished the targeted hydride, [(η 5 -C 5 Me 5 )Ru(PmIm)H] which has a relatively weak DFT-calculated Ru–H bond dissociation free energy (BDFE) of 47.9 kcal/mol. Addition of TEMPO to [(η 5 -C 5 Me 5 )Ru(PmIm)H] generated the 17-electron metalloradical, [(η 5 -C 5 Me 5 )Ru(PmIm)], which was characterized by EPR spectroscopy. The C–C bond forming process was reversible as irradiation of [(η 5 -C 5 Me 5 )Ru(PmIm)] 2 generated [(η 5 -C 5 Me 5 )Ru(PmIm)H] and a piano-stool ruthenium complex containing an enamide ligand derived from H-atom ab-straction from the PmIm chelate. Equilibration studies were used to establish an experimental estimate of the effective Ru–H BDFE and a value of 50.8 kcal/mol was obtained, in agreement with the observed loss of H 2 and the DFT-computed value. Here, the ruthenium hydride was an effective catalyst for the thermal catalytic hydrogenation of TEMPO, acridine and a cobalt-imido complex and for the selective reduction of azobenzene to diphenylhydrazine using H 2 as the terminal reductant, highlighting the role of this complex is catalytic weak bond formation using H 2 as the stoichiometric reductant.

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

Sustained, Selective, and Efficient Photochemical CO 2 Reduction to Formate by Electron-Deficient Ruthenium Polypyridyl Complexes

Metal-hydrides play a significant role in a variety of reactions, including chemical, electrochemical, and pho-tochemical CO 2 reduction. Molecular metal-hydrides have the distinct advantage of allowing tunability of their hydricities by rational ligand modifications, with more electron-rich metal-hydrides being in general more hydridic. We report here a new approach to generate highly hydridic metal hydrides of the type [Ru(tpy)(LL)(H)] n+ by introducing electron-withdrawing substituents in the backbone of the bidentate LL ligand. This strategy enables the generation of the metal hydride, [Ru(tpy)(LL)(H)] + , at mild negative potentials and further one electron reduction to the more hydridic [Ru(tpy)(LL)(H)] 0 at a potential window that is redox silent for the more electron-rich metal hydride analogue [Ru(tpy)(bpy)(H)] + . In addition, for-mate release takes place from the hydride transfer adducts [Ru---HCOO)(tpy)(LL)] 0 rather than from the corresponding formato complexes, [Ru(tpy)(LL)(OCHO)] 0 , which would require further reduction to [Ru(tpy)(LL)(OCHO)]ˉ as demonstrated by IR-spectroelectrochemistry. The parent [Ru(tpy)(LL)(CH 3 CN)] n+ solvento complexes were then tested as catalysts for the reduction of CO 2 to formate in a 4-component homogenenous photochemical approach driven by a Ru(II) sensitizer. The re-sults showed selective (> 88%) formate production with record turnover number of ~50,000 and record turnover frequency of 4.4 s -1 when compared to other molecular catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Role of Protons and Hydrides in the Catalytic Hydrogenolysis of Guaiacol at the Ruthenium Nanoparticle-water Interface

The mechanistic roles of free hydronium ions, surface hydrides, and interfacial protons during guaiacol hydrodeoxygenation (HDO) on ruthenium nanoparticles are established. As guaiacol adsorbs on Ru, it loses its strong aromaticity and undergoes a rapid H-shift from its hydroxyl to meta carbons (in relation to its hydroxyl group), leading enol and keto surface isomers to exist in chemical equilibrium. HDO occurs via a hydridic H-adatom (H*) attack to the enol, followed by a kinetically relevant C-O bond rupture step, during which water shuttles the hydroxyl proton, enabling its intramolecular attack to the methoxy, evolving a high charged [Ru(s)-(C6H5O-)…(H+)…OCH3]† transition state. The competing HYD begins with a rapid H* attack to the keto, before a second, kinetically relevant H* attack, without proton involvement. Water, despite shifting the thermodynamics towards the more polar surface keto, promotes HDO to a much greater extent than HYD, because of its dual catalytic roles—it mobilizes hydroxyl proton (Brønsted acid) to cleave the strong C-O bond, synchronizing with the Ru metal surface (base) function that stabilizes the resulting [Ru(s)-(C6H5O-)…(H+)…OCH3]† transition state, and the water layers solvate this charged transition state, further reducing its free energy. Free hydronium ions do catalyze a separate homogeneous enol-keto isomerization, but this reaction is kinetically unrelated to HDO catalysis. This mechanistic picture explains the strong effects of polar protic solvent in hydrodeoxygenation, highlighting (i) the requirements of surface hydrides and interfacial protons acting in tandem to complete a HDO turnover and (ii) the cooperative role of protic solvent and metal surface in breaking the aromaticity and stabilizing charged reactive precursors and transition states.

Shangguan, Junnan↗
DOE OSTI2020

Materials Data on Tb2Ge2Ru by Materials Project

Tb2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Tb–Ru bond lengths are 3.28 Å. There are a spread of Tb–Ge bond distances ranging from 2.93–3.25 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.18 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.48 Å. Ru is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb, one Ru, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PRu2 by Materials Project

Ru2P is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ru–P bond distances ranging from 2.28–2.44 Å. In the second Ru site, Ru is bonded in a 3-coordinate geometry to five equivalent P atoms. There are a spread of Ru–P bond distances ranging from 2.31–2.91 Å. P is bonded in a 9-coordinate geometry to nine Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge2Ru by Materials Project

Sm2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Sm–Ru bond lengths are 3.37 Å. There are a spread of Sm–Ge bond distances ranging from 2.96–3.34 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.13–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.49 Å. Ru is bonded in a 4-coordinate geometry to six Sm and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm, one Ru, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPRu by Materials Project

MoRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 3-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Mo–Ru bond distances ranging from 2.86–2.89 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.79 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Mo, two equivalent Ru, and four equivalent P atoms. Both Ru–Ru bond lengths are 2.76 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Mo and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuXeF7 by Materials Project

XeRuF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeRuF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.23 Å) Xe–F bond lengths. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.87–2.03 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a single-bond geometry to one Ru atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ru atom. In the sixth F site, F is bonded in a single-bond geometry to one Ru atom. In the seventh F site, F is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuClF8 by Materials Project

RuClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two RuClF8 ribbons oriented in the (0, 0, 1) direction. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.86–1.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.17 Å) Cl–F bond length. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.19 Å) Cl–F bond length. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Ru and one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom. In the fifth F site, F is bonded in a single-bond geometry to one Cl atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Ru and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Cl atom. In the eighth F site, F is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(GeRu)2 by Materials Project

Nd3(RuGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Nd–Ru bond distances ranging from 2.92–3.19 Å. There are a spread of Nd–Ge bond distances ranging from 3.13–3.57 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.08 Å) and two longer (3.26 Å) Nd–Ru bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.06–3.45 Å. Ru is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.56–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Nd and four equivalent Ru atoms to form a mixture of distorted edge, corner, and face-sharing GeNd8Ru4 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Ru4(CO)11 by Materials Project

(Ru2Te(CO)2)2(CO)7 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of twenty-eight formaldehyde molecules and four Ru2Te(CO)2 clusters. In each Ru2Te(CO)2 cluster, there are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a 5-coordinate geometry to two equivalent Te2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ru–Te bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a 4-coordinate geometry to two equivalent Te2- atoms. Both Ru–Te bond lengths are 2.80 Å. There are two inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.09+ site, C+1.09+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 6-coordinate geometry to four Ru+3.50+ and two O2- atoms. There are one shorter (3.54 Å) and one longer (3.81 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.09+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiRu2(CO)6 by Materials Project

(Ru(CO)3)2Bi crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules and eight Ru(CO)3 clusters. In each Ru(CO)3 cluster, Ru+4.50+ is bonded in a distorted T-shaped geometry to three C atoms. There is one shorter (1.88 Å) and two longer (1.91 Å) Ru–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H17Ru2(SO6)4 by Materials Project

K2Ru2H13(SO6)4(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K2Ru2H13(SO6)4 framework. In the K2Ru2H13(SO6)4 framework, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. Ru+2.50+ is bonded to one H1+ and five O2- atoms to form distorted RuHO5 octahedra that share a cornercorner with one SO4 tetrahedra and an edgeedge with one RuHO5 octahedra. The Ru–H bond length is 1.56 Å. There are a spread of Ru–O bond distances ranging from 1.86–2.52 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru+2.50+ atom. 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.54 Å) H–O bond length. 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RuHO5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom. The O–O bond length is 1.35 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+2.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ru+2.50+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+2.50+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Ru by Materials Project

Re3Ru is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ru atoms to form ReRe8Ru4 cuboctahedra that share corners with four equivalent RuRe10Ru2 cuboctahedra, corners with fourteen equivalent ReRe8Ru4 cuboctahedra, edges with four equivalent RuRe10Ru2 cuboctahedra, edges with fourteen ReRe8Ru4 cuboctahedra, faces with six equivalent RuRe10Ru2 cuboctahedra, and faces with fourteen ReRe8Ru4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.71–2.77 Å. There are two shorter (2.75 Å) and two longer (2.81 Å) Re–Ru bond lengths. In the second Re site, Re is bonded to nine Re and three equivalent Ru atoms to form distorted ReRe9Ru3 cuboctahedra that share corners with eighteen equivalent ReRe9Ru3 cuboctahedra, edges with six equivalent RuRe10Ru2 cuboctahedra, edges with twelve ReRe8Ru4 cuboctahedra, faces with six equivalent RuRe10Ru2 cuboctahedra, and faces with fourteen ReRe8Ru4 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. There are two shorter (2.73 Å) and one longer (2.75 Å) Re–Ru bond lengths. Ru is bonded to ten Re and two equivalent Ru atoms to form RuRe10Ru2 cuboctahedra that share corners with four equivalent ReRe8Ru4 cuboctahedra, corners with fourteen equivalent RuRe10Ru2 cuboctahedra, edges with two equivalent RuRe10Ru2 cuboctahedra, edges with sixteen ReRe8Ru4 cuboctahedra, faces with two equivalent RuRe10Ru2 cuboctahedra, and faces with eighteen ReRe8Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CoRu3 by Materials Project

Ce2Ru3Co 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 Co atoms. There are three shorter (3.09 Å) and six longer (3.10 Å) Ce–Ru bond lengths. All Ce–Co bond lengths are 3.10 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Co atoms to form RuCe6Co2Ru4 cuboctahedra that share corners with four equivalent CoCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Co2Ru4 cuboctahedra, edges with six equivalent RuCe6Co2Ru4 cuboctahedra, faces with six equivalent CoCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Co2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.64 Å. Both Ru–Co bond lengths are 2.63 Å. Co is bonded to six equivalent Ce and six equivalent Ru atoms to form CoCe6Ru6 cuboctahedra that share corners with six equivalent CoCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Co2Ru4 cuboctahedra, edges with six equivalent CoCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Co2Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2GeRu3 by Materials Project

Sm2Ru3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm, nine equivalent Ru, and three equivalent Ge atoms. There are one shorter (3.13 Å) and three longer (3.37 Å) Sm–Sm bond lengths. There are three shorter (3.00 Å) and six longer (3.21 Å) Sm–Ru bond lengths. All Sm–Ge bond lengths are 3.27 Å. Ru is bonded to six equivalent Sm, four equivalent Ru, and two equivalent Ge atoms to form distorted RuSm6Ge2Ru4 cuboctahedra that share corners with four equivalent GeSm6Ru6 cuboctahedra, corners with fourteen equivalent RuSm6Ge2Ru4 cuboctahedra, edges with six equivalent RuSm6Ge2Ru4 cuboctahedra, faces with six equivalent GeSm6Ru6 cuboctahedra, and faces with twelve equivalent RuSm6Ge2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.80 Å. Both Ru–Ge bond lengths are 2.61 Å. Ge is bonded to six equivalent Sm and six equivalent Ru atoms to form GeSm6Ru6 cuboctahedra that share corners with six equivalent GeSm6Ru6 cuboctahedra, corners with twelve equivalent RuSm6Ge2Ru4 cuboctahedra, edges with six equivalent GeSm6Ru6 cuboctahedra, and faces with eighteen equivalent RuSm6Ge2Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ge2Ru by Materials Project

Nd2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Nd–Ru bond distances ranging from 3.13–3.38 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Nd–Ru bond lengths are 3.42 Å. There are a spread of Nd–Ge bond distances ranging from 2.98–3.41 Å. Ru is bonded in a 4-coordinate geometry to six Nd and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Nd and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd, one Ru, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on URu2Rh by Materials Project

URu2Rh is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to eight equivalent Ru and four equivalent Rh atoms to form URu8Rh4 cuboctahedra that share corners with twelve equivalent URu8Rh4 cuboctahedra, edges with eight equivalent RhU4Ru8 cuboctahedra, edges with sixteen equivalent RuU4Ru4Rh4 cuboctahedra, faces with four equivalent RhU4Ru8 cuboctahedra, faces with six equivalent URu8Rh4 cuboctahedra, and faces with eight equivalent RuU4Ru4Rh4 cuboctahedra. All U–Ru bond lengths are 2.82 Å. All U–Rh bond lengths are 2.86 Å. Ru is bonded to four equivalent U, four equivalent Ru, and four equivalent Rh atoms to form distorted RuU4Ru4Rh4 cuboctahedra that share corners with twelve equivalent RuU4Ru4Rh4 cuboctahedra, edges with eight equivalent URu8Rh4 cuboctahedra, edges with eight equivalent RuU4Ru4Rh4 cuboctahedra, edges with eight equivalent RhU4Ru8 cuboctahedra, faces with four equivalent URu8Rh4 cuboctahedra, faces with four equivalent RhU4Ru8 cuboctahedra, and faces with ten equivalent RuU4Ru4Rh4 cuboctahedra. All Ru–Ru bond lengths are 2.86 Å. All Ru–Rh bond lengths are 2.82 Å. Rh is bonded to four equivalent U and eight equivalent Ru atoms to form RhU4Ru8 cuboctahedra that share corners with twelve equivalent RhU4Ru8 cuboctahedra, edges with eight equivalent URu8Rh4 cuboctahedra, edges with sixteen equivalent RuU4Ru4Rh4 cuboctahedra, faces with four equivalent URu8Rh4 cuboctahedra, faces with six equivalent RhU4Ru8 cuboctahedra, and faces with eight equivalent RuU4Ru4Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗