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DOE OSTI2020

Materials Data on Cu3BO5 by Materials Project

Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cu4As8Pb3S20 by Materials Project

Cu4Tl3Pb3As8S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.94 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.34 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.60 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.19–2.41 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.35 Å. In the fifth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.32 Å. In the sixth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.30 Å. In the seventh As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.33 Å. In the eighth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, two Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+, one Tl1+, one Pb2+, and one As3+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two As3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Pb2+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Tl1+, one Pb2+, and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cu+1.75+, two Pb2+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cu+1.75+, two Tl1+, and one As3+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Pb2+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3(CuO4)2 by Materials Project

SrLa3(CuO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.48–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three La3+, and two Cu+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu+2.50+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with four OSr2La3Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cu+2.50+ atom to form distorted OSr2La3Cu octahedra that share corners with sixteen OSr2La3Cu octahedra, edges with six OSrLa4Cu octahedra, and faces with four equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu2Bi2(SeO2)2 by Materials Project

Bi2YO4Cu2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of Thermally Induced Piezomagnetic Switching in Cu 2 OSeO 3 Polymorph Synthesized under High-Pressure

A polymorph of Cu 2 OSeO 3 with the distorted kagome lattice is successfully obtained using the high-pressure synthesis technique (Cu 2 OSeO 3 -HP). The structural analysis using X-ray and neutron powder diffraction suggests that the tetrahedral Cu 2+ clusters [similar to those in Cu 2 OSeO 3 ambient-pressure phase (Cu 2 OSeO 3 -AP)] exist in Cu 2 OSeO 3 -HP but with three symmetry inequivalent sites. No structural change is observed between 1.5 K and the room temperature. The complex magnetic H-T phase diagram is established based on the temperature- and field-dependent magnetization data, indicating two distinct antiferromagnetic phases at low and intermediate temperatures, in addition to the higher-temperature spin-glass-like phase. The low temperature phase is identified by neutron powder diffraction refinements as a canted noncollinear antiferromagnetic order with a weak ferromagnetic component along the b-axis. Size of the refined ordered moment is ≈1.00(4) µ B in Cu 2 OSeO 3 -HP, indicating a large enhancement compared to that of Cu 2 OSeO 3 -AP (≈0.61 µ B ). By applying a uniaxial stress, finite enhancement of weak ferromagnetic component in the noncollinear antiferromagnetic phase in Cu 2 OSeO 3 -HP is observed, which is the clear evidence of the piezomagnetic effect. Interestingly, the sign of the induced magnetization changes on heating from the low-temperature to the intermediate-temperature phases, indicating a novel piezomagnetic switching effect in this compound.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Sub-Nanometer Nanoclusters of Copper Atop Single-Atom Copper Moieties toward Electrochemical CO 2 Hydrogenation to Methane

The electrochemical CO 2 reduction (eCO 2 R) offers a compelling route for converting CO 2 into value-added fuels and chemicals. Among CO 2 -derived products, methane (CH 4 ) occupies a distinct position, serving both as a key intermediate for emerging cascade electro-oxidation to oxygenates and as a strategically important extraterrestrial fuel that can be generated in situ from off-planet CO 2 resources. Although Cu-based catalysts capable of selectively producing CH 4 have been reported, they seldom sustain high selectivity at practically relevant current densities. Here, we created a single-step co-pyrolysis strategy toward generating and anchoring Cu sub-nanometer clusters (Cu SNC ) atop Cu-N x single-atom (SA) motifs embedded within N-doped carbon (NC), with controllable nanostructures through tuning of the synthesis parameters. Complementary spectroscopic analyses and density functional theory (DFT) calculations help reveal a structure−activity correlation that could guide the catalyst design. The Cu SNC @NC sample synthesized at 550 °C pyrolysis temperature (best described and modeled as Cu 3 -CuN 4 domains) represents the most effective combination of cluster size, metal-nitrogen coordination, and adsorption energetics needed to selectively promote CH 4 generation versus other eCO 2 R products. Incorporating pulsed electrolysis and hydrophobicity-modulated transport tuning at the triple-phase boundary (TPB) further enhanced CH 4 production achieving a partial CH 4 current density of ∼321 mA cm −2 , 53% Faradaic efficiency (FECH 4 ), and less than 4% combined FE for other eCO 2 R products, simplifying downstream CH 4 purification or upgrading. This work establishes generalizable principles for controlling Cu cluster atomicity and metal−nitrogen coordination, both of which are recognized determinants of CH 4 -efficient eCO 2 R.

CH4 production↗
DOE OSTI2020

Materials Data on Cu7S4N by Materials Project

Cu7NS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.53 Å. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.87 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.87 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.57 Å. N3- is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of N–S bond distances ranging from 3.24–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.57+ and two equivalent N3- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Cu+1.57+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu+1.57+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of Corrosion Resistant Coatings for Structural Materials for Liquid Fueled Molten Salts Reactors Applications (Final Report)

Current structural alloys, code certified for the MSRs temperature ranges, contain high levels of chromium, making them highly susceptible to molten halide salt corrosion. One potential solution to circumvent the need for code certification of novel alloys, which is expensive and time consuming, is to design claddings that will protect the underlying code certified materials from corrosion damage during operation. In this work, we examined the corrosion of Ni and Cu electroplated, Ni and CuNi weld overlay, Mo-laser clad, and carburized claddings on SS316H for use in molten salt reactor environments. After characterization of the cladded materials (Task 1), static corrosion tests were used to assess corrosion resistance of the claddings in typical molten fluoride salts (Task 2). The corrosion tests were performed in molten FLiNaK at 700°C up to 1000 hours. Pre- and post-corrosion Scanning Electron Microscopy (SEM), energy-dispersive-spectroscopy (EDS), Transmission Electron Microscopy (TEM), X-ray Diffraction (XRD) and glow-discharge-optical-emission-spectroscopy (GDOES) were performed on cladding cross-sections and surfaces to evaluate degradation. The Cu and Ni electroplated samples, as well as the carburized samples, showed excellent corrosion resistance relative to the bare SS316H. To assess high temperature cladding stability, ageing experiments were performed at temperatures up to 900 C in inert atmosphere for the electroplated and carburized samples and a diffusion model was developed to predict long term cladding behavior (Task 3). It was found that the Cu cladding was basically insensitive to the high temperature ageing, except for small secondary phases forming at the interface. On the other hand, the Ni electroplated cladding experienced significant interdiffusion. Nevertheless, the gain in corrosion resistance for a 100μm Ni electroplated cladding is phenomenal, with more than 50% reduction in chromium dissolution from the substrate material for the first 15 years of salt exposure at 700°C. To assess radiation resistance and phase stability, high-temperature 4MeV Ni heavy ion irradiation was performed across the cladding/substrate interface up to 50 displacement-per-atom (DPA) at 500°C and 700°C to assess the phase stability and irradiation behaviors of the electroplated systems (Task 4). The Ni and Cu electroplated systems did not experience void swelling at the contrary to the SS316H substrate due to their nanocrystalline nature. Some level of recrystallization was observed in the cladding, as well as radiation induced segregation and enhanced diffusion. The interface acted as a potent sink for point defects with the presence of a void denuded zone. The mechanical properties of the claddings were assessed using thermal shock, micro-indentation, nano-indentation, and four-point bend testing experiments (Task 5). These experiments were performed on the claddings in as-received, corroded, irradiated, and thermally aged states to determine the effects of typical molten salt reactor environments on cladding integrity. No significant mass loss was observed after repeated thermal shocks. While the electroplated samples softened after high-temperature ageing, irradiation hardening compensate this effect, such that there is little different with the as-received materials. The results of these experiments suggest that the electroplated (copper/nickel) show the greatest promise for application in molten salt reactor development. These claddings prevented any chromium dissolution from occurring during the static corrosion experiments. Additionally, they demonstrated favorable properties for high temperature diffusion, phase stability, interfacial mechanical properties, and irradiation resistance. Weld-overlay cladding are also of great interest and could reach properties similar to the electroplated samples upon optimization (especially with multiple weld passes). The carburized SS316H showed excellent behavior as well, but more work needs to be done to assess their long-term stability. Finally, the Mo-laser clad system was not pursued further due to the manufacturing challenges. It is also worth noting that the Ni cladding systems should behave relatively well in terms of weldability since the Ni-weld overlay microstructure and associated corrosion rate are sound. While the NiCu weld-overlay has even lower corrosion rates than the Ni-weld overlay, more studies on welding of Cu-electroplated systems are necessary since Cu clusters are known to embrittle steels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(CuNi)5 by Materials Project

U2(NiCu)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to ten Ni and six Cu atoms. There are a spread of U–Ni bond distances ranging from 2.79–3.02 Å. There are four shorter (2.83 Å) and two longer (2.86 Å) U–Cu bond lengths. In the second U site, U is bonded in a 4-coordinate geometry to seven Ni and nine Cu atoms. There are a spread of U–Ni bond distances ranging from 2.80–3.02 Å. There are a spread of U–Cu bond distances ranging from 2.81–2.85 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent U, five Ni, and four Cu atoms to form distorted NiU3Cu4Ni5 cuboctahedra that share corners with four NiU3Cu5Ni4 cuboctahedra, corners with fourteen CuU3Cu3Ni6 cuboctahedra, edges with six equivalent NiU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.85 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.81 Å) and one longer (2.84 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.41–2.43 Å. In the third Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.81 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.40–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to four U, three Ni, and nine Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.81–2.86 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four U, six Ni, and six Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.80–2.85 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.37–2.40 Å. In the second Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.36–2.43 Å. In the third Cu site, Cu is bonded to three equivalent U, five Ni, and four Cu atoms to form CuU3Cu4Ni5 cuboctahedra that share corners with eight CuU3Cu3Ni6 cuboctahedra, corners with ten NiU3Cu4Ni5 cuboctahedra, edges with six equivalent CuU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ni(CO5)2 by Materials Project

NiCu3(CO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ni–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.86–2.46 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ni4+, two equivalent Cu+2.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni4+ and one Cu+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local structure of Sr 2 CuO 3.3 , a 95 K cuprate superconductor without CuO 2 planes

The local structure of the highly “overdoped” 95 K superconductor Sr 2 CuO 3.3 determined by Cu K X-ray absorption fine structure (XAFS) at 62 K in magnetically oriented samples shows that 1) the magnetization is perpendicular to the c axis; 2) at these levels of precision the Cu sublattice is tetragonal in agreement with the crystal structure; the O sublattice has 3) continuous -Cu-O- chains that orient perpendicular to an applied magnetic field; 4) approximately half-filled -Cu-O- chains that orient parallel to this field; 5) a substantial number of apical O vacancies; 6) O ions at some apical positions with expanded Cu-O distances; and 7) interstitial positions that imply highly displaced Sr ions. These results contradict the universally accepted features of cuprates that require intact CuO 2 planes, magnetization along the c axis, and a termination of the superconductivity when the excess charge on the CuO 2 Cu ions exceeds 0.27. These radical differences in charge and structure demonstrate that this compound constitutes a separate class of Cu-O–based superconductors in which the superconductivity originates in a different, more complicated structural unit than CuO 2 planes while retaining exceptionally high transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Cu4H7SO11 by Materials Project

Cu4H7SO11 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cu4H7SO11 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.11 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.56 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.25 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.23 Å. There are a spread of Cu–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cu+2.25+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.25+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.25+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Cu+2.25+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S6+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu3Cl8O by Materials Project

Cs3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.92 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.89 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–3.01 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cu+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and three Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Thermal and electrical contact conductance studies

Prediction of electrical and thermal contact resistance for pressed, nominally flat contacts is complicated by the large number of variables which influence contact formation. This is reflected in experimental results as a wide variation in contact resistances, spanning up to six orders of magnitude. A series of experiments were performed to observe the effects of oxidation and surface roughness on contact resistance. Electrical contact resistance and thermal contact conductance from 4 to 290 K on OFHC Cu contacts are reported. Electrical contact resistance was measured with a 4-wire DC technique. Thermal contact conductance was determined by steady-state longitudinal heat flow. Corrections for the bulk contribution ot the overall measured resistance were made, with the remaining resistance due solely to the presence of the contact.

Vansciver, S. W.↗
DOE OSTI2020

Materials Data on Ho3(CuSi)4 by Materials Project

Ho3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.94 Å) and four longer (2.97 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Si4- atoms to form edge-sharing HoSi6 octahedra. There are four shorter (2.91 Å) and two longer (2.95 Å) Ho–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.44–2.56 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ho3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Ho3+ and six equivalent Cu+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(CuSi)4 by Materials Project

Tb3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–Si bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Si4- atoms to form edge-sharing TbSi6 octahedra. There are four shorter (2.93 Å) and two longer (2.97 Å) Tb–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.45–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Tb3+ and six equivalent Cu+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(CuSi)4 by Materials Project

Er3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.93 Å) and four longer (2.96 Å) Er–Si bond lengths. In the second Er3+ site, Er3+ is bonded to six Si4- atoms to form edge-sharing ErSi6 octahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Er–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Er3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Er3+ and six equivalent Cu+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5In4Cu20Rh by Materials Project

Yb5RhCu20In4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Rh, twelve Cu, and three equivalent In atoms. The Yb–Rh bond length is 2.93 Å. There are a spread of Yb–Cu bond distances ranging from 2.91–3.04 Å. All Yb–In bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.94–2.98 Å. There are one shorter (3.05 Å) and three longer (3.10 Å) Yb–In bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (3.07 Å) and three longer (3.10 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Rh, twelve Cu, and one In atom. All Yb–Rh bond lengths are 3.07 Å. There are a spread of Yb–Cu bond distances ranging from 2.83–3.00 Å. The Yb–In bond length is 3.15 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.96–2.98 Å. There are one shorter (3.06 Å) and three longer (3.11 Å) Yb–In bond lengths. Rh is bonded in a 1-coordinate geometry to four Yb and twelve Cu atoms. There are a spread of Rh–Cu bond distances ranging from 2.90–2.97 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3In3Cu6 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the third Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fourth Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fifth Cu site, Cu is bonded to three equivalent Yb, three equivalent Rh, and six Cu atoms to form CuYb3Cu6Rh3 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3Cu6Rh3 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three Yb, one Rh, six Cu, and two equivalent In atoms to form CuYb3In2Cu6Rh cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.97 Å. In the seventh Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.97 Å) Cu–In bond lengths. In the eighth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are one shorter (2.93 Å) and two longer (2.96 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.96 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded to three Yb, two equivalent Rh, six Cu, and one In atom to form CuYb3InCu6Rh2 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. The Cu–In bond length is 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the third In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms.

36 MATERIALS SCIENCE↗