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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(CO)4 by Materials Project

Cu(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cu(CO)4 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.50 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Element-Specific Study of Magnetic Anisotropy and Hardening in SmCo 5– x Cu x Thin Films

This work investigates the effect of copper substitution on the magnetic properties of SmCo 5 thin films synthesized by molecular beam epitaxy. A series of thin films with varying concentrations of Cu were grown under otherwise identical conditions to disentangle structural and compositional effects on the magnetic behavior. The combined experimental and theoretical studies show that Cu substitution at the Co 3g sites not only stabilizes the formation of the SmCo 5 structure but also enhances magnetic anisotropy and coercivity. Density functional theory calculations indicate that Sm(Co 4 Cu 3g ) 5 possesses a higher single-ion anisotropy as compared to pure SmCo 5 . In addition, X-ray magnetic circular dichroism reveals that Cu substitution causes an increasing decoupling of the Sm 4f and Co 3d moments. Scanning transmission electron microscopy confirms predominantly SmCo 5 phase formation and reveals nanoscale inhomogeneities in the Cu and Co distribution. Our study based on thin film model systems and advanced characterization as well as modeling reveals novel aspects of the complex interplay of intrinsic and extrinsic contributions to magnetic hysteresis in rare-earth-based magnets, i.e., the combination of increased intrinsic anisotropy due to Cu substitution and the extrinsic effect of inhomogeneous elemental distribution of Cu and Co.

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

Search for Stable and Low-Energy Ce–Co–Cu Ternary Compounds Using Machine Learning

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce−Co−Cu ternary compounds using a machine learning (ML)- guided framework integrated with first-principles calculations. We employ a crystal graph convolutional neural network (CGCNN), which enables efficient screening for promising candidates, significantly accelerating the material discovery process. With this approach, we predict five stable compounds, Ce 3 Co 3 Cu, CeCoCu 2 , Ce 12 Co 7 Cu, Ce 11 Co 9 Cu, and Ce 10 Co 11 Cu 4 , with formation energies below the convex hull, along with hundreds of low-energy (possibly metastable) Ce−Co−Cu ternary compounds. Firstprinciples calculations reveal that several structures are both energetically and dynamically stable. Notably, two Co-rich low-energy compounds, Ce 4 Co 33 Cu and Ce 4 Co 31 Cu 3 , are predicted to have high magnetizations.

Chemical structure↗
DOE OSTI2021

Dual-atom active sites embedded in two-dimensional C 2 N for efficient CO 2 electroreduction: A computational study

Double-atom catalysts (DACs) have emerged as an enhanced platform of single-atom catalyst for promoting electrocatalytic CO 2 reduction reaction (CO 2 RR). Herein, we present a density-functional theory study on CO 2 RR performance of seven C 2 N-supported homo- and heteronuclear DACs, denoted as M 2 @C 2 N. Our results demonstrate that there exists substantial synergistic effect of dual-metal-atom N 2 M 2 N 2 active site and C 2 N matrix on O&#x2550 C &#x2550O bond activation. The dual-atom M 2 sites are able to drive CO 2 RR beyond C 1 products with low limiting potential (U L ). Specifically, C 2 H 4 formation is preferred on FeM@C 2 N (M = Fe, Co, Ni, Cu) versus CH 4 formation on CuM@C 2 N (M = Co, Ni, Cu). Furthermore, *CO+*CO co-binding strength can serve as a descriptor for CO 2 RR activity for making C 2 products such that the moderate binding results in the lowest U L . Remarkably, C-affinity matters most to C—C bond coupling and C 2 H 4 formation while both C- and O-affinity control CH 4 formation. Furthermore, our results provide theoretical insight into rational design of DACs for efficient CO 2 RR.

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

Interpretable machine learning-guided design of Fe-based soft magnetic alloys

Here, we present a machine learning (ML) guided approach to predict saturation magnetization (𝑀 S ) and coercivity (𝐻 C ) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveal that increasing Si and B content reduces 𝑀 S from 1.81 T (DFT ≈ 2.04 T) to ≈1.54 T (DFT ≈ 1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09 T), Fe-5Si-5B (2.01 T), and Fe-10Si-10B (1.54 T) alloy compositions further supports our findings. These trends are consistent with density functional theory predictions, which link increased electronic disorder and band broadening to lower 𝑀 S values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveal that 𝑀 S is governed by a nonlinear interplay between Fe content and early transition metal ratios, while 𝐻 C is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudoquaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe 84.8 ⁢Si 0.5 ⁢B 9.4 ⁢Cu 0.8⁢ P 3.5 ⁢C 1 ), FINEMET (Fe 73.5 ⁢Si 13.5 ⁢B 9 Cu 1 ⁢Nb 3 ), NANOPERM (Fe 88 ⁢Zr 7⁢ B 4 ⁢Cu 1 ), and HITPERM (Fe 44 ⁢Co 44 ⁢Zr 7⁢ B 4 ⁢Cu 1 . Our findings demonstrate the potential of the ML framework for accelerated search of high-performance soft magnetic materials.

density functional theory↗
DOE OSTI2023

Thermodynamic properties and superconductivity of natural carrollite (CuCo 2 S 4 )

The thermodynamic properties of natural carrollite with a formula Cu 0.92 Co 2.07 S 4 are studied using low temperature heat capacity and high temperature oxidative solution calorimetry. The standard thermodynamic functions at 298.15 K are: C p,m °, S m °, H m °, and Φ m ° are 158.48 J∙K −1 ∙mol −1 , 176.33 J∙K −1 ∙mol −1 , 28.40 kJ∙mol −1 , and 81.07 kJ∙mol −1 with an estimated error of 1%. The enthalpies (Δ f H), entropies (Δ f S), and Gibbs energies of formation (Δ f G) from elements at 298.15 K are: −344.46 ± 12.87 kJ∙mol −1 , −45.22 ± 1.81 J∙K −1 ∙mol −1 , and −331.14 ± 1.89 J∙K −1 ∙mol −1 . The stability of carrollite relative to the elements is demonstrated with a negative Gibbs energy (ΔG r °) of formation for several temperatures between 0 and 300 K. Furthermore, a superconductivity transition, which has been observed previously for synthetic carrollite, is confirmed by both the low temperature heat capacity and magnetization measurements.

Chemistry↗
DOE OSTI2020

Ligand accommodation causes the anti-centrosymmetric structure of Au 13 Cu 4 clusters with near-infrared emission

Here, we synthesized an [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + nanocluster co-capped by phosphine and thiolate ligands. Interestingly, this Au 13 Cu 4 cluster corresponds to an anti-centrosymmetric structure with the four copper atoms coordinated to the mixed ligands on the same side of the Au 13 icosahedron, which is in sharp contrast to the [Au 13 Cu 4 (PPh 2 Py) 4 (SPhtBu) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + clusters which possess highly symmetric structures with well-separated Cu adatoms. Both [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + clusters correspond to 8 valence electron superatoms with large HOMO–LUMO gaps, respectively. The difference in structure is rooted in the nature of the mixed ligands, with the bidentate SPy binding strongly to Cu on both binding sites (–N–Cu and Au-SR-Cu) leading to the co-linking of adjacent Cu atoms, while the bidentate PPh 2 Py binds Cu on one site and Au on the other giving rise to a separation of the Cu atoms even in the presence of relatively higher monomer concentration. Both [Au 13 Cu 4 (PPh 3 ) 4 (SPy) 8 ] + and [Au 13 Cu 2 (PPh 3 ) 6 (SPy) 6 ] + display emissions in the near-IR regions. TD-DFT calculations reproduce the spectroscopic results with specified excited states, shedding light on the geometric and electronic behaviors of the ligand-protected Au 13 M x clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Platinum on High-Entropy Aluminate Spinels as Thermally Stable CO Oxidation Catalysts

Thermal degradation is a leading cause of automotive catalyst deactivation. Because high-entropy oxides are uniquely stabilized at high temperatures via an increase in configurational entropy, these materials may offer new mechanisms for preventing the thermal deactivation of precious metal catalysts. In this work, we evaluated platinum loaded on simple and high-entropy aluminate spinels (MAl 2 O 4 , where M = Co, Cu, Mg, Ni, or mixtures thereof) in carbon monoxide oxidation before and after aging at 800 °C. Pt supported on all simple spinels showed significant deactivation after thermal aging compared to the fresh samples, with T 90 increasing by at least 60 °C. However, Pt on high-entropy spinels had nearly the same or better activity after aging, with T 90 increasing by only 6 °C at most. During aging and reduction, copper exsolved from the spinel supports and alloyed with platinum. This interaction promoted low temperature oxidation activity, presumably through weakened CO binding, but did not prevent deactivation. On the other hand, Co, Mg, and Ni constituents promoted stronger CO bonding, as evidenced by apparent negative order kinetics and poor activity at low temperatures. High-entropy spinels, containing a variety of active metals, displayed synergetic reactant adsorption capacity and cooperative effects with supported platinum particles, which collectively prevented thermal deactivation.

CO oxidation↗
DOE OSTI2022

Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate predictions of catalytic behavior or mechanistic pathways. Here, we use grand canonical density functional theory (GC-DFT) to model electrochemical CO2 reduction (CO2R) over metal- and nitrogen-doped graphene catalysts (MNCs) and explicitly include the effects of the applied potential. We used GC-DFT to compute the CO2 to CO reaction intermediate energies at -0.3, -0.7, and -1.2 VSHE catalyzed by MNCs each doped with 1 of the 10 3d block metals coordinated by four pyridinic nitrogen atoms. Our results predict that Sc-, Ti-, Co-, Cu-, and Zn-N4Cs effectively catalyze CO2R at moderate to large reducing potentials (-0.7 to -1.2 VSHE). ZnN4C is a particularly promising electrocatalyst for CO2R to CO both at low and moderate applied potentials based on our thermodynamic analysis. Our findings also explain the observed pH independence of CO production over FeN4C and predict that the rate-determining step of CO2R over FeN4C is not *CO2- formation but rather *CO desorption. Additionally, the GC-DFT-computed density of states analysis illustrates how the electronic states of MNCs and adsorbates change non-uniformly with applied potential, resulting in a significantly increased *CO2- stability relative to other intermediates and demonstrating that the formation of the adsorbed *CO2- anion is critical to CO2R activation. This work demonstrates how GC-DFT paves the way for physically realistic and accurate theoretical simulations of reacting electrochemical systems.

CO2 reduction↗
DOE OSTI2020

Materials Data on Al12Co4Cu by Materials Project

Co4CuAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the fifth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the ninth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the tenth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to two Co and ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–3.11 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. There are one shorter (2.70 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Co and two Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. The Al–Al bond length is 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.76 Å. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to three Co and one Cu atom. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.89 Å. In the fifteenth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.73 Å. In the seventeenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the twentieth Al site, Al is bonded in a distorted linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.95 Å. In the twenty-first Al site, Al is bonded in a linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. In the twenty-third Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Comparing Tandem Cell Designs for Electrochemical CO 2 Reduction to Ethylene

Electrochemical carbon dioxide reduction (CO 2 R) is a promising approach for the decentralized production of fuels such as ethylene (C 2 H 4 ). However, the use of Cu, the most efficient metal CO 2 R catalyst for the generation of C 2 H 4 known to date, generally yields a product stream with poor selectivity. In an effort to increase selectivity, the reaction from CO 2 to C 2 H 4 can be broken down into two steps using tandem CO 2 R electrolyzers: formation of CO from CO 2 and subsequent reduction of CO to C 2 H 4 . Here, in this study, we present two novel tandem electrolyzer architectures that closely integrate two cathodes, one for CO generation and one for conversion to C 2 H 4 , while still enabling independent electrical control of the cathodic surfaces. Cathode segmentation in each of these designs also permits the controlled sequencing of mass flow of chemical intermediates in the order of Au to Cu cathode catalysts, in contrast to earlier work relying on uncontrolled, passive diffusion to facilitate the flow of chemical intermediates between catalysts. When comparing the performance of the newly developed electrolyzer cell designs with a dual electrolyzer system, we found that the dual electrolyzer system yields the highest C 2 H 4 faradaic efficiencies (FEs) of 31% and C 2 H 4 concentrations (∼8 mol %). However, a single Cu-containing electrolyzer outperformed all three tandem systems in terms of C 2 H 4 FE (34%). Our findings, enabled by independent control of the two tandem cathode surfaces, indicate that tandem CO 2 R systems need to be evaluated carefully by testing them at various relevant current densities.

C2H4↗
DOE OSTI2024

Benchmarking nitrous oxide adsorption and activation in metal–organic frameworks bearing coordinatively unsaturated metal centers

Anthropogenic emissions of N 2 O, the third most abundant greenhouse gas after CO 2 and CH 4 , are contributing to global climate change. Although metal–organic frameworks (MOFs) have been widely studied as adsorbents for CO 2 and CH 4 , less effort has focused on the use of MOFs to remove N 2 O from emission streams or from air. Further, N 2 O activation would enable its use as an inexpensive oxidant for fine chemical synthesis. Here, in this paper, we identify features that contribute to strong binding and high uptake of N 2 O at coordinatively unsaturated metal sites in the M 2 Cl 2 (btdd) (M = Mn, Co, Ni, Cu; btdd 2– = bis(1,2,3-triazolo[4,5-b],[4',5'-i])dibenzo[1,4]dioxin) and M 2 (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn; dobdc 4– = 2,5-dioxido-1,4-benzenedicarboxylate) series of MOFs. Combined experimental and computational studies suggest that N 2 O adsorption at open-metal-sites is primarily based on electrostatic interactions, rather than π-backbonding, causing MOFs with more Lewis acidic metal centers to be superior N 2 O adsorbents. As a result, Mg 2 (dobdc) demonstrates strong binding and record-setting N 2 O uptake (8.75 mmol g –1 at 1 bar and 298 K). Using density functional theory (DFT) to characterize reactive intermediates and transition states, we demonstrate that N 2 O activation to form a M(IV)–oxo species and N 2 is thermodynamically favorable in Mn 2 (dobdc) and Fe 2 (dobdc) but appears to be kinetically limited in Mn 2 (dobdc). Our work lays a foundation for understanding N 2 O adsorption and activation in MOFs, paving the way for the design of promising next-generation materials for N 2 O capture and utilization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Planar defect-driven electrocatalysis of CO 2 -to-C 2 H 4 conversion

The selectivity towards a specific C 2+ product, such as ethylene (C 2 H 4 ), is sensitive to the surface structure of copper (Cu) catalysts in carbon dioxide (CO 2 ) electro-reduction. The fundamental understanding of such sensitivity can guide the development of advanced electrocatalysts, although it remains challenging at the atomic level. In this work, we demonstrated that planar defects, such as stacking faults, could drive the electrocatalysis of CO 2 -to-C 2 H 4 conversion with higher selectivity and productivity than Cu(100) facets in the intermediate potential region (–0.50 ~ –0.65 V vs. RHE). The unique right bipyramidal Cu nanocrystals containing a combination of (100) facets and a set of parallel planar defects delivered 67% faradaic efficiency (FE) for C 2 H 4 and a partial current density of 217 mA cm –2 at –0.63 V vs. RHE. In contrast, Cu nanocubes with exclusive (100) facets exhibited only 46% FE for C 2 H 4 and a partial current density of 87 mA cm –2 at an identical potential. Both ex situ CO temperature-programmed desorption and in situ Raman spectroscopy analysis implied that the stronger *CO adsorption on planar defect sites facilitates CO generation kinetics, which contributes to a higher surface coverage of *CO and in turn an enhanced reaction rate of C–C coupling towards C 2+ products, especially C 2 H 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(CuO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(CuO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8Co3Cu by Materials Project

Zr8Co3Cu is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cu atoms. Both Zr–Co bond lengths are 2.76 Å. Both Zr–Cu bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Co atoms. All Zr–Co bond lengths are 2.76 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to three Co and one Cu atom. There are a spread of Zr–Co bond distances ranging from 2.69–2.81 Å. The Zr–Cu bond length is 2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Zr and two equivalent Cu atoms. Both Co–Cu bond lengths are 2.72 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. Cu is bonded in a 10-coordinate geometry to eight Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗