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DOE OSTI2020

Materials Data on Cs2Pr10Ru2I17 by Materials Project

Cs2Pr10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrRuI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.55 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrRuI5 octahedra, edges with six PrRuI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.49 Å. In the second Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrRu2I4 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Pr–Ru bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.50 Å. In the third Pr site, Pr is bonded to two equivalent Ru and four I atoms to form PrRu2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrRuI5 octahedra, and edges with eight PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.92 Å) and one longer (2.99 Å) Pr–Ru bond lengths. There are a spread of Pr–I bond distances ranging from 3.31–3.44 Å. In the fourth Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrRuI5 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Ru2O7)2 by Materials Project

Ca3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with four equivalent CaO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are two shorter (2.20 Å) and six longer (2.60 Å) Ca–O bond lengths. There are two inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Ru–O bond lengths are 1.95 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There is four shorter (1.93 Å) and two longer (1.95 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ru+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2RuRh4 by Materials Project

Ti2RuFeRh4B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.87 Å. There are a spread of Ti–Rh bond distances ranging from 2.74–2.96 Å. There are a spread of Ti–B bond distances ranging from 2.54–2.84 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.71 Å. There are a spread of Ti–Rh bond distances ranging from 2.76–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.51–2.83 Å. Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Rh atoms. All Fe–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.18 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAsRu by Materials Project

HfRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Ru bond lengths. There are one shorter (2.76 Å) and four longer (2.79 Å) Hf–As bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four As atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Al5Ru)2 by Materials Project

Pr(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Pr–Ru bond lengths are 3.49 Å. There are a spread of Pr–Al bond distances ranging from 3.19–3.67 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Pr and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two equivalent Ru atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to one Pr and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Pr and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Pr and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru3N12(Cl4O3)2 by Materials Project

Ru(Ru(NO)2)2(N2Cl)2(N2OCl3)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ruthenium molecules; four N2Cl clusters; four Ru(NO)2 clusters; and two N2OCl3 ribbons oriented in the (1, 0, 0) direction. In each N2Cl cluster, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.33+ atoms. In each Ru(NO)2 cluster, Ru+5.33+ is bonded in a distorted tetrahedral geometry to two equivalent N+0.33+ and two equivalent O2- atoms. Both Ru–N bond lengths are 1.72 Å. Both Ru–O bond lengths are 1.82 Å. N+0.33+ is bonded in a distorted single-bond geometry to one Ru+5.33+ atom. O2- is bonded in a single-bond geometry to one Ru+5.33+ atom. In each N2OCl3 ribbon, N+0.33+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.80 Å. O2- is bonded in a distorted single-bond geometry to one O2- and four Cl1- atoms. The O–O bond length is 1.22 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) O–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent N+0.33+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomically Precise Single Metal Oxide Cluster Catalyst with Oxygen–Controlled Activity

Single cluster catalysts (SCCs) consisting of atomically precise metal nanoclusters dispersed on supports represent a new frontier of heterogeneous catalysis. However, the ability to synthesize SCCs with high loading and to precisely introduce non-metal atoms to further tune their catalytic activity and reaction scope of SCCs have been longstanding challenges. In this work, a new interface confinement strategy is developed for the synthesis of a high density of atomically precise Ru oxide nanoclusters (Ru 3 O 2 ) on reduced graphene oxide (rGO), attributed to the suppression of diffusion-induced metal cluster aggregation. Ru 3 O 2 /rGO exhibits a significantly enhanced activity for oxidative dehydrogenation of 1,2,3,4-tetrahydroquinoline (THQ) to quinoline with a high yield (≈86%) and selectivity (≈99%), superior to Ru and RuO 2 nanoparticles, and homogeneous single/multiple-site Ru catalysts. In addition, Ru 3 O 2 /rGO is also capable of efficiently catalyzing more complex oxidative reactions involving three reactants. The theoretical calculations reveal that the presence of two oxygen atoms in the Ru 3 O 2 motif not only leads to a weak hydrogen bonding interaction between the THQ reactant and the active site, but also dramatically depletes the density of states near the Fermi level, which is attributed to the increased positive valence state of Ru and the enhanced oxidative activity of the Ru 3 O 2 cluster for hydrogen abstraction.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 RuX 6 (X=Cl or Br), MA 2 MRuX 6 (M=Na, K or Ag; X=Cl or Br) and MA 3 Ru 2 X 9 (X=Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 RuX 6 with Ru 4+ crystallize in the trigonal space group R3¯m and can be described as vacancy-ordered double-perovskites. The ordered compounds MA 2 MRuX 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and RuX 6 face-shared octahedra forming linear chains in the trigonal P3¯m space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face-sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature-dependent behavior has been compared with the predictions of the appropriate Kotani models.

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