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At least 523 records · Page 29
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DOE OSTI2020

Materials Data on Er(Al5Ru)2 by Materials Project

Er(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Er–Ru bond lengths are 3.47 Å. There are a spread of Er–Al bond distances ranging from 3.14–3.35 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Er and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Er and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Er and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPRu by Materials Project

MoRuP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to six equivalent Ru and five P atoms. There are two shorter (2.81 Å) and four longer (2.91 Å) Mo–Ru bond lengths. There are one shorter (2.47 Å) and four longer (2.68 Å) Mo–P bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Mo, two equivalent Ru, and four P atoms. Both Ru–Ru bond lengths are 2.75 Å. There are two shorter (2.28 Å) and two longer (2.51 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Mo and three equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Al5Ru)2 by Materials Project

Ho(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Ho–Ru bond lengths are 3.47 Å. There are a spread of Ho–Al bond distances ranging from 3.15–3.35 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ho and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ho and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Ho and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Ho and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Al5Ru)2 by Materials Project

Gd(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Gd–Ru bond lengths are 3.47 Å. There are a spread of Gd–Al bond distances ranging from 3.16–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.75 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 Gd and two equivalent Ru atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to one Gd and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Gd and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Gd and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Ru2I17 by Materials Project

Cs2La10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.24–4.60 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The La–Ru bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.48 Å. In the second La site, La is bonded to one Ru and five I atoms to form distorted LaRuI5 octahedra that share corners with five LaRu2I4 octahedra and edges with five LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Ru bond length is 2.83 Å. There are four shorter (3.28 Å) and one longer (3.49 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted edge and corner-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.87 Å) and one longer (3.01 Å) La–Ru bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Ru bond length is 2.73 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Ru is bonded to six La atoms to form edge-sharing RuLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Al5Ru)2 by Materials Project

La(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All La–Ru bond lengths are 3.51 Å. There are a spread of La–Al bond distances ranging from 3.22–3.68 Å. Ru is bonded in a 10-coordinate geometry to two equivalent La and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.79 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.90 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.90 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one La, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn6Ru by Materials Project

Ce3RuSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Ru and ten Sn atoms. The Ce–Ru bond length is 3.30 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ru and ten Sn atoms. Both Ce–Ru bond lengths are 3.54 Å. There are a spread of Ce–Sn bond distances ranging from 3.19–3.75 Å. Ru is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.64 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (2.99 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Ru, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Ce and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Al5Ru)2 by Materials Project

URu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All U–Ru bond lengths are 3.45 Å. There are a spread of U–Al bond distances ranging from 3.15–3.63 Å. Ru is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.74 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent U and two equivalent Ru atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one U and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one U and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Al5Ru)2 by Materials Project

Nd(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Nd–Ru bond lengths are 3.49 Å. There are a spread of Nd–Al bond distances ranging from 3.20–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.78 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al5Ru)2 by Materials Project

Yb(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Yb–Ru bond lengths are 3.47 Å. There are a spread of Yb–Al bond distances ranging from 3.18–3.33 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.75 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to one Yb, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Yb, two equivalent Ru, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ru, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two equivalent Ru, and two equivalent Al atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Ru, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
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↗