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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2Ge5Ru3 by Materials Project

Tm2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.18 Å) and two longer (3.47 Å) Tm–Ru bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.98–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Tm and six Ge atoms. There are four shorter (2.50 Å) and two longer (2.58 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.40–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Tm and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Tm, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Tm, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge5Ru3 by Materials Project

Ho2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.20 Å) and two longer (3.47 Å) Ho–Ru bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.97–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are four shorter (2.51 Å) and two longer (2.60 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.42–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ho and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Ho, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ho, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ge5Ru3 by Materials Project

Dy2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.20–3.47 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Dy and six Ge atoms. There are four shorter (2.51 Å) and two longer (2.62 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.41–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Dy, three Ru, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.90 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Dy, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuRu3 by Materials Project

Ru3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to eight Ru and four equivalent Cu atoms to form RuCu4Ru8 cuboctahedra that share corners with twelve equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.70 Å) Ru–Ru bond lengths. All Ru–Cu bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cu atoms to form distorted RuCu4Ru8 cuboctahedra that share corners with four equivalent RuCu4Ru8 cuboctahedra, corners with eight equivalent CuRu12 cuboctahedra, edges with twenty-four RuCu4Ru8 cuboctahedra, faces with six equivalent CuRu12 cuboctahedra, and faces with twelve RuCu4Ru8 cuboctahedra. All Ru–Cu bond lengths are 2.63 Å. Cu is bonded to twelve Ru atoms to form CuRu12 cuboctahedra that share corners with four equivalent CuRu12 cuboctahedra, corners with eight equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen equivalent RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

How Solvent Mediates the Catalytic Fate of 2-Methoxyphenol in Hydrodeoxygenation Catalysis?

Kinetic and isotopic assessments combined with theoretical calculations shed light on the mechanistic differences in terms of the number of hydrogen addition steps and the electronic charges of reactive hydrogen in the catalytic sequence leading to the Ar−OCH 3 scission of 2-methoxyphenol occurring at various interfaces of vapor−Ru, cyclohexane−Ru, and water−Ru. At vapor−Ru and cyclohexane−Ru interfaces, the initial hydrogen adatom (H*) additions on the phenyl ring disrupt its aromaticity, as a step required to occur before kinetically relevant Ar−OCH 3 scission on an ensemble of Ru sites. The number of H* addition events prerequisite to the formation of the kinetically relevant Ar−OCH 3 scission transition state, however, is larger at the cyclohexane−Ru interface than those at the vapor−Ru and water−Ru interfaces. The preferential solvation of 2-methoxyphenol derived reaction precursors and H* weakens their adsorption on Ru sites, which leads to a decrease in the activation barrier for the third H* addition step and in turn a larger number of H* additions. At the water−Ru interface, water as a polar protic solvent promotes the Ar−OCH 3 scission by enabling a mechanistically distinct catalytic route an adjacent water molecule from the solvent layer assists with the intramolecular proton shuttling from the hydroxyl group (−OH) to the vicinal methoxy group (−OCH 3 ) of 2-methoxyphenol, evolving a highly charged transition state that is further stabilized by the water solvent layer, thereby leading to Ar−OCH 3 scission rate constants that are much higher than those at the vapor−Ru interface and, when comparing at the same H 2 chemical potential, higher Ar−OCH 3 scission turnovers. Furthermore, these distinct mechanistic details of the Ar−OCH 3 scission at various reaction interfaces, inferred from experiment and theory, illustrate how a solvent either solvates reaction intermediates and transition states or directly participates in the formation of kinetically relevant transition states, leading to changes in the free energy landscape, thus rewriting the catalytic fates in hydrodeoxygenation reactions.

09 BIOMASS FUELS↗
DOE OSTI2025

Ligation of Single-Site Ruthenium within Perovskite Oxides for Efficient Conversion of Thermodynamically Stable Molecules

Ru cation ligation in SrTiO 3 perovskite and their migration to the surface through exsolution are investigated for the dry reforming of methane (DRM), a chemistry that requires activation of two thermodynamically stable molecules, CH 4 and CO 2 . Compared to a supported 1 wt % Ru/SrTiO 3 benchmark, doped and exsolved Ru-SrTiO 3 demonstrate ≥3× higher CH 4 turnover rates (873 K), with isolated, ligated Ru exhibiting higher reactivity. Reactor studies assert that CH 4 and CO 2 activation are both kinetically relevant for CH 4 turnover rates on exsolved Ru-SrTiO 3 , unlike for supported Ru systems, where H-abstraction from CH 4 is the sole kinetically relevant step. As such, exsolved and doped Ru architectures are responsive toward co-reactant activation strategies, with their consequent reaction networks showing marked departures from those established for supported Ru catalysts. In situ spectroscopy and kinetic analyses propose distinct sensitivity toward CO 2 on Ru-SrTiO 3 systems, where higher CH4 turnover rates result from O-assisted C─H bond activation pathways. These pathways occur on paired Ru-oxygen vacancy sites that are inherent to the perovskite structure and are not readily accessible on supported Ru catalysts. Here, CO 2 is activated on oxygen vacancies directly adjacent to Ru active sites, which facilitates CH 4 C─H bond activation through a surface methoxy intermediate. The high reactivity of Ru-SrTiO 3 systems enables stable CH 4 turnover rates at milder reaction temperatures (673 K), conditions under which the supported counterpart, Ru/SrTiO 3 , is inactive. Overall, this work demonstrates that ligation of catalytically active cations in perovskite oxides facilitates site engineering toward atom-efficient activation of thermodynamically stable feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Values of Recovered Uranium from HALEU Used Nuclear Fuels (Rev. 1)

The value of the recovered uranium (RU) from high assay low-enriched uranium (HALEU) used nuclear fuels was evaluated. Three utilizations of the recovered uranium were considered in this study, which include the cases that RU is used as a fissile material of nuclear fuel, RU is reused in the original advanced reactor after reenrichment, and RU is reused in conventional light water reactors after down-blending. In this study, the RU values were identified by comparing the cost of making a unit mass of fuel with RU versus the fuel cost with the equivalent fresh enriched uranium (EU). A series of bounding analyses for calculating the fuel costs were conducted using several selected reactor types, which include microreactors, advanced thermal reactors, and fast reactors having a burnup of 2 – 165 GWd/t (with residual U-235 content in discharged fuels of 0.8 - 19.6%). This study concludes that RU having a residual U-235 content higher than ~7% would cost less than the fresh EU. The affordability increases as the residual U-235 content in RU increases. For instance, the fuel cost with RU having the residual U-235 content of 19.6% is about 85% cheaper than the fuel cost with the equivalent fresh EU. This study observed that reusing RU after reenrichment in the original microreactor is impractical because the U-235 content in the re-enriched RU fuel would need to be higher than the limit for low-enriched uranium (<20%) to provide the same burnup performance due to parasitic absorption from U-236. It is noted that this study focused on the recovery of uranium only, and the value of other fissile materials (such as Pu) in the used nuclear fuel was not considered even though those are bred significantly in fast reactors. In addition, the impacts of uncertainties in the cost data and the value of RU of TRISO fuels were not evaluated in this study due to the limited information on the cost data uncertainties and the separation cost from TRISO fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Th(PRu)2 by Materials Project

ThRu2P2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to five Ru and eight P atoms. There are a spread of Th–Ru bond distances ranging from 3.11–3.26 Å. There are a spread of Th–P bond distances ranging from 2.89–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Th and four P atoms. There are a spread of Ru–P bond distances ranging from 2.24–2.46 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to three equivalent Th and five P atoms. There are a spread of Ru–P bond distances ranging from 2.36–2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 10-coordinate geometry to four equivalent Th, four Ru, and two equivalent P atoms. Both P–P bond lengths are 2.61 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Th and five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Ru7 by Materials Project

Ru7B3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.21 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted water-like geometry to two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. B is bonded in a 6-coordinate geometry to six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ga3Ru)3 by Materials Project

Dy2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.03–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.61 Å) and four longer (2.63 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ru, and six Ga atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ru, and six Ga atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ru3O10 by Materials Project

Sr2Ru3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. There are two inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ru–O bond length. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.89 Å) and four longer (1.93 Å) Ru–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ru+5.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two Ru+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(Si3Ru)4 by Materials Project

Er3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si2- atoms to form distorted ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent ErSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent ErSi12 cuboctahedra. There are a spread of Er–Si bond distances ranging from 2.97–3.22 Å. In the second Er3+ site, Er3+ is bonded to twelve Si2- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent ErSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.02 Å) and eight longer (3.09 Å) Er–Si bond lengths. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.32 Å) and four longer (2.41 Å) Ru–Si bond lengths. In the second Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent ErSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.36–2.52 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 2-coordinate geometry to three Er3+, two Ru+3.75+, and four Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.68 Å. In the second Si2- site, Si2- is bonded in a 2-coordinate geometry to three Er3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Er3+, one Ru+3.75+, and four Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Er3+, three equivalent Ru+3.75+, and four Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ru3 by Materials Project

Ce4Ru3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.29 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.73–3.08 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.74–2.89 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to seven Ce atoms. In the second Ru site, Ru is bonded in a 2-coordinate geometry to eight Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(GeRu)2 by Materials Project

Th(RuGe)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Ru and eight Ge atoms. There are a spread of Th–Ru bond distances ranging from 3.29–3.31 Å. There are a spread of Th–Ge bond distances ranging from 3.29–3.34 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Th and four Ge atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Th and four Ge atoms. There are three shorter (2.46 Å) and one longer (2.47 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 four equivalent Th, four Ru, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th, four Ru, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4Ru3C9N2O9 by Materials Project

Ru2NH2RuNH2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four azanide;ruthenium(1+) molecules, thirty-six formaldehyde molecules, and four Ru2NH2 clusters. In each Ru2NH2 cluster, there are two inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.82 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one N3- and one H1+ atom. The Ru–N bond length is 2.13 Å. The Ru–H bond length is 1.84 Å. N3- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiRu2O7 by Materials Project

Ru2BiO7 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ru+5.50+ sites. In the first 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 BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.89–1.98 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 two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ru–O bond distances ranging from 1.88–2.00 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+5.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru+5.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru+5.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Ru7 by Materials Project

Zr6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Zr–Ru bond lengths are 3.15 Å. There are four shorter (2.90 Å) and four longer (3.03 Å) Zr–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Zr and eight Al atoms to form a mixture of distorted corner and face-sharing RuZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Zr and four Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Ru7 by Materials Project

Sc6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.85 Å) and four longer (2.91 Å) Sc–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RuSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.70 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Ru atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗