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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Direct visualization and control of antiferromagnetic domains and spin reorientation in a parent cuprate

Here, we report magnetic optical second-harmonic generation (SHG) polarimetry and imaging on Sr 2 Cu 3 O 4 Cl 2 , which allows direct visualization of the mesoscopic antiferromagnetic (AFM) structure of a parent cuprate. Temperature- and magnetic-field-dependent SHG reveals large domains with 90° relative orientations that are stabilized by a combination of uniaxial magnetic anisotropy and the Earth's magnetic field. Below a temperature T R ~ 97 K, we observe an unusual 90° spin reorientation transition, possibly driven by competing magnetic anisotropies of the two copper sublattices, which swaps the AFM domain states while preserving the domain structure. This allows deterministic switching of the AFM states by thermal or laser heating. Near T R , the domain walls become exceptionally responsive to an applied magnetic field, with the Earth's field sufficient to completely expel them from the crystal. Our findings unlock opportunities to study the mesoscopic AFM behavior of parent cuprates and explore their potential for AFM technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Dynamic magnetic phase transition induced by parametric magnon pumping

Uncovering pathways to optically drive magnetic order-disorder transitions on ultrashort timescales can lead to the realization of novel out-of-equilibrium quantum phenomena. A long-sought pathway is to directly excite a highly nonthermal energy-momentum distribution of magnons, bypassing both charge and lattice degrees of freedom. However, this remains elusive owing to the weak coupling and large momentum mismatch between photons and magnons. Here we demonstrate strong parametric excitation of magnons across the entire Brillouin zone of the antiferromagnetic insulator Sr 2 ⁢Cu 3 ⁢O 4 ⁢Cl 2 by periodically modulating the superexchange interaction with the electric field of light. The excitation efficiency is greatly enhanced by tuning to the van Hove singularity in the magnon spectrum, sufficient to transiently collapse the antiferromagnetic state using a pulsed laser field of 10 9 V/m. The order parameter recovery timescale increases by over 1000 times as a function of excitation density, reflecting a crossover from high- to low-energy magnon dominated decay dynamics. This electric-field induced parametric magnon pumping mechanism is applicable to a broad range of magnetic insulators and opens up the possibility of dynamically engineering magnon distributions by design.

antiferromagnetism↗
DOE OSTI2020

Quantum Mechanical Evaluation of CZTS Properties for Photovoltaic Applications

As a quaternary semiconductor, CZTS (Cu 2 ZnSnS 4 ) shows promise as a thin-film solar cell material. The constituent elements in CZTS are abundant and non-toxic, and CZTS has an ideal band gap (~1.5 eV) for solar cell applications, which produces a large absorption coefficient. Unfortunately, the low efficiencies and difficulties in synthesizing the desired crystallographic phase (kesterite) and the associated formation of antisite defects limit its deployment. Using theoretical and computational tools, we investigated these current limitations, explored strategies to resolve these issues, and developed design guidelines to improve the efficiency of CZTS-based sunlight absorbers. We first sought to understand the challenges associated with synthesizing the kesterite phase and proposed ways to favor kesterite growth, thus adding to the understanding of CZTS photovoltaics. We also analyzed the major limitations at the atomic scale lowering the efficiency of CZTS: the low open-circuit voltage (V oc ) and the short carrier lifetime, thus addressing the technical effectiveness of CZTS photovoltaics. We believe the latter is due to Shockley-Read-Hall (SRH) recombination centers associated with point defects. We also studied the electronic structure of interfaces and defects introducing such recombination centers, and explored doping strategies to reduce SRH recombination. Ultimately, these efforts will benefit the public by contributing to the development of cheap and efficient solar energy conversion technologies made from abundant, non-toxic materials.

14 SOLAR ENERGY↗
DOE OSTI2022

Microstructural Characterization of the Second High Fluence Baffle-Former Bolt Retrieved from a Westinghouse Two-loop Downflow Type PWR

As one of the pressurized water reactor (PWR) internal components, baffle-former bolts (BFBs) are subjected to significant mechanical stress and neutron irradiation from the reactor core during the plant operation. Over the long operation period, these conditions lead to potential degradation and reduced load-carrying capacity of the bolts. In support of evaluating long-term operational performance of materials used in core internal components, the Oak Ridge National Laboratory (ORNL), through the Department of Energy (DOE), Light Water Reactor Sustainability (LWRS) Program, Materials Research Pathway (MRP) has harvested two high fluence BFBs from a commercial Westinghouse two-loop downflow type PWR. The two bolts of interest, i.e. bolts # 4412 and 4416, were withdrawn from service in 2011 as part of a preventative replacement plan. No identification of cracking or potential damage was found for these bolts during their removal in 2011. However, the bolts required a lower torque for removal from the baffle structure than the original torque specified during installation. Irradiation displacement damage levels in the bolts range from 15 to 41 displacements per atom. The goal of this project is to perform detailed microstructural and mechanical property characterization of BFBs following in-service exposures. The information from these bolts will be integral to the LWRS program initiatives in evaluating end of life microstructure and properties. Furthermore, valuable data will be obtained that can be incorporated into model predictions of long-term irradiation behavior and compared to results obtained in high flux experimental reactor conditions. In this report, we present our latest study in FY22 on microstructural characterizations of the second high fluence baffle-former bolt, i.e., bolt # 4412. Analytical electron microscopy and atom probe tomography characterization were performed. The radiation-induced defects in the material add to the large wealth of knowledge for neutron-induced defects in 304/316 grades of stainless steels, specifically for radiation-induced precipitation after high fluence commercial PWR irradiation. The main findings are summarized as follows: 1) The cavity size was considerably larger in the bolt thread section than in the bolt head, with the bolt thread section having a bimodal distribution of cavities greater than ~6 nm in diameter and less than ~3 nm in diameter. The bolt head only had the small-sized cavities. In addition, there was a denuded zone of large cavities near grain boundaries in the thread section of the bolt. 2) Radiation-induced precipitation in the BFB #4412 was highly complex, with the volume fraction, size, and number density of Ni/Si and Cu-rich precipitates depending strongly on the radiation temperature/dose. In many cases, co-precipitates of adjoined clusters were found with Ni/Si-rich precipitates sandwiched between Cu-rich clusters and Mo/Cr/P-rich clusters. 3) Solute segregation out of solution was highest for most solutes in the thread section of the bolt #4412 with the exception of Cu, which experienced more separation out of solution into Curich clusters in the bolt head section. This highlights the difference in the mechanisms for precipitation of Ni/Si clusters, which have the Ni 3 Si phase composition, and precipitation of Cu-rich clusters. 4) There appear to be multiple simultaneous influences that affect the microstructural variation along the length of the bolt that overcomes the ~2X difference in irradiation dose between the bolt head and the bolt thread. The irradiation temperature, thermal/fast neutron ratio variation, potential strain gradient, and exposure to PWR coolant water that each section of the bolt sees may have more influence on the microstructural evolution than the total irradiation dose. The bolt thread and shank, with higher temperature, higher relative fast neutron flux, higher strain, and exposure to coolant but lower dose, underwent more enhanced cavity formation, precipitation, and solute segregation than the bolt head section.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1972

Equatorial radius of the earth: A dynamical determination

An interesting variation on the familiar method of determining the earth's equatorial radius a sub e, from a knowledge of the earth's equatorial gravity is suggested. The value of equatorial radius thus found is 6378,142 + or - 5 meters. The associated parameters are GM = 3,986008 + or - 4 X 1014 cu cm/sec/sec which includes the relative mass of atmosphere approximately 0.000001 x GM, the equatorial gravity gamma sub e = 978,030.9 milligals (constrained in this solution by the Potsdam Correction of 13.67 milligals as the Potsdam Correction is more directly, or less indirectly, measurable than the equatorial gravity) and an ellipsoidal flattening of f = 1/298.255.

Khan, M. A.↗
NASA NTRS2003

Process for Producing a Cast Article from a Hypereutectic Aluminum-Silicon Alloy

A process for making a cast article from an aluminum alloy includes first casting an article from an alloy having the following composition, in weight percent: Silicon (Si) 14.0-25.0, Copper (CU) 5.5-8.0, Iron (Fe) 0-0.8, Magnesium (Mg) 0.5-1.5, Nickel (Ni) 0.05-1.2, Manganese (Mn) 0-1.0, Titanium (Ti) 0.05-1.2, Zirconium (Zr) 0.12-1.2, Vanadium (V) 0.05-1.2, Zinc (Zn) 0-0.9, Phosphorus (P) 0.001-0.1, Aluminum, balance. In this alloy the ration of Si:Mg is 15-35, and the ratio of Cu:Mg is 4-15. After an article is cast from the alloy, the cast article is aged at a temperature within the range of 400 F to 500 F for a time period within the range of four to 16 hours. It has been found especially advantageous if the cast article is first exposed to a solutionizing step prior to the aging step. This solutionizing step is carried out by exposing the cast article to a temperature within the range of 875 F to 1025 F for a time period of fifteen minutes to four hours. It has also been found to be especially advantageous if the solutionizing step is followed directly with a quenching step, wherein the cast article is quenched in a quenching medium such as water at a temperature within the range of 120 F to 300 F. The resulting cast article is highly suitable in a number of high temperature applications, such as heavy-duty pistons for internal combustion engines.

Jonathan A Lee↗
DOE OSTI2020

Materials Data on Li2CuSn by Materials Project

Li2CuSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Cu and six equivalent Sn atoms to form distorted LiCu4Sn6 tetrahedra that share corners with six equivalent LiCu4Sn6 tetrahedra, edges with twelve equivalent LiCu6Sn4 tetrahedra, and faces with sixteen LiCu4Sn6 tetrahedra. All Li–Cu bond lengths are 2.72 Å. All Li–Sn bond lengths are 3.15 Å. In the second Li site, Li is bonded to six equivalent Cu and four equivalent Sn atoms to form distorted LiCu6Sn4 tetrahedra that share corners with six equivalent LiCu6Sn4 tetrahedra, edges with twelve equivalent LiCu4Sn6 tetrahedra, and faces with sixteen LiCu4Sn6 tetrahedra. All Li–Cu bond lengths are 3.15 Å. All Li–Sn bond lengths are 2.72 Å. Cu is bonded in a 4-coordinate geometry to ten Li and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.72 Å. Sn is bonded in a 4-coordinate geometry to ten Li and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding

The recently discovered lytic polysaccharide monooxygenases (LPMOs) are Cu-containing enzymes capable of degrading polysaccharide substrates oxidatively. The generally accepted first step in the LPMO reaction is the reduction of the active-site metal ion from Cu 2+ to Cu + . Here we have used a systematic diffraction data collection method to monitor structural changes in two AA9 LPMOs, one from Lentinus similis (LsAA9_A) and one from Thermoascus auranti­acus (TaAA9_A), as the active-site Cu is photoreduced in the X-ray beam. For LsAA9_A, the protein produced in two different recombinant systems was crystallized to probe the effect of post-translational modifications and different crystallization conditions on the active site and metal photoreduction. We can recommend that crystallographic studies of AA9 LPMOs wishing to address the Cu 2+ form use a total X-ray dose below 3 × 10 4 Gy, while the Cu + form can be attained using 1 × 10 6 Gy. In all cases, we observe the transition from a hexa­coordinated Cu site with two solvent-facing ligands to a T-shaped geometry with no exogenous ligands, and a clear increase of the θ 2 parameter and a decrease of the θ 3 parameter by averages of 9.2° and 8.4°, respectively, but also a slight increase in θ T . Thus, the θ 2 and θ 3 parameters are helpful diagnostics for the oxidation state of the metal in a His-brace protein. On binding of cello-oligosaccharides to LsAA9_A, regardless of the production source, the θ T parameter increases, making the Cu site less planar, while the active-site Tyr—Cu distance decreases reproducibly for the Cu 2+ form. Thus, the θ T increase found on copper reduction may bring LsAA9_A closer to an oligosaccharide-bound state and contribute to the observed higher affinity of reduced LsAA9_A for cellulosic substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CeCu5Sn by Materials Project

CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Cu8 by Materials Project

Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.03 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.65–3.12 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.81 Å. In the second Cu site, Cu is bonded to three Hf and nine Cu atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent CuHf5Cu7 cuboctahedra and faces with four CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. In the third Cu site, Cu is bonded to five Hf and seven Cu atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent CuHf3Cu9 cuboctahedra, edges with two equivalent CuHf5Cu7 cuboctahedra, and faces with two equivalent CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Hf and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.97 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. The Cu–Cu bond length is 2.51 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Hf and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCu5Sn by Materials Project

ErCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Er–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.27 Å) and two longer (3.40 Å) Er–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and one Sn atom. The Cu–Cu bond length is 3.03 Å. The Cu–Sn bond length is 2.78 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Er, five Cu, and three equivalent Sn atoms. There are one shorter (2.62 Å) and two longer (3.00 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Er and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu5Sn by Materials Project

HoCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ho–Cu bond distances ranging from 2.88–3.41 Å. There are two shorter (3.29 Å) and two longer (3.41 Å) Ho–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.57 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ho, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Ho and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5Sn by Materials Project

GdCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Gd–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Gd–Sn bond distances ranging from 3.28–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Gd, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuGd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Gd, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.03 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Gd and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCu5Sn by Materials Project

SmCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Sm–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Sm–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.58 Å. Both Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to three equivalent Sm, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuSm3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Sm, six Cu, and one Sn atom. The Cu–Cu bond length is 3.06 Å. The Cu–Sn bond length is 2.80 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Sm, five Cu, and three equivalent Sn atoms. There are one shorter (2.65 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Sm and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu5Sn by Materials Project

YCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Y–Cu bond distances ranging from 2.89–3.38 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Y–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.55 Å. There are one shorter (2.76 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Y, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Y and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu5Sn by Materials Project

TbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 2.90–3.39 Å. There are a spread of Tb–Sn bond distances ranging from 3.28–3.41 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Tb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuTb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.56 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb, five Cu, and one Sn atom. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Tb, four Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.02 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Tb and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCu5Sn by Materials Project

DyCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Dy–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.28 Å) and two longer (3.40 Å) Dy–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Dy, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuDy3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Dy, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Dy and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cu2P)2 by Materials Project

Pr(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eleven Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.47 Å. There are a spread of Pr–P bond distances ranging from 2.95–3.08 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Cu and six P atoms. There are a spread of Pr–Cu bond distances ranging from 3.11–3.28 Å. All Pr–P bond lengths are 2.97 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to one Pr, nine Cu, and two equivalent P atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.76 Å. Both Cu–P bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a distorted water-like geometry to two equivalent Pr, four equivalent Cu, and two P atoms. Both Cu–P bond lengths are 2.42 Å. In the third Cu site, Cu is bonded to five Pr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CuPr5P4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three Pr, one Cu, and three P atoms. There are two shorter (2.40 Å) and one longer (2.48 Å) Cu–P bond lengths. In the fifth Cu site, Cu is bonded in a distorted trigonal non-coplanar geometry to two Pr, two equivalent Cu, and three P atoms. There are one shorter (2.31 Å) and two longer (2.41 Å) Cu–P bond lengths. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Pr, one Cu, and four P atoms. There are a spread of Cu–P bond distances ranging from 2.34–2.60 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Pr and six Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Pr and five Cu atoms.

36 MATERIALS SCIENCE↗