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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Phase diagrams and polarization reversal in nanosized Hf x Zr 1–x O 2–y

To describe the polar properties of nanosized Hf x Zr 1–x O 2–y , we evolve the “effective” Landau–Ginzburg–Devonshire (LGD) model based on the parametrization of the Landau expansion coefficients for polar and antipolar orderings. We have shown that the effective LGD model can predict the influence of screening conditions and size effects on phase diagrams, polarization reversal, and structural properties of nanosized Hf x Zr 1–x O 2–y of various shapes and sizes. To verify the model, we use the available experimental results for Hf x Zr 1–x O 2 thin films and oxygen-deficient HfO2–y nanoparticles prepared under different annealing conditions. X-ray diffraction, which was used to determine the phase composition of the HfO 2–y nanoparticles, revealed the formation of a ferroelectric orthorhombic phase in them. Micro-Raman spectroscopy was used to explore the correlation of lattice dynamics and structural changes that depend on the oxygen vacancy concentration in the HfO 2–y nanoparticles. Since our approach allows us to determine the conditions (shape, sizes, Zr content, and/or oxygen vacancy amount) for which nanosized Hf x Zr 1–x O 2–y are ferroelectric or antiferroelectric, we hope that the obtained results are useful for creation of next generation Si-compatible ferroelectric gate oxide nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In-field critical current and pinning mechanisms at 4.2 K of Zr-added REBCO coated conductors

The critical current and pinning mechanisms at 4.2 K have been studied over a magnetic field range of 0–14 T for Zr-added (0, 5 and 15 mol.%) REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors fabricated by advanced metal organic chemical vapor deposition (A-MOCVD). It is found that the (Ba + Zr)/Cu content in Zr-added (5 and 15 mol.%) REBCO affects the critical current at 77 K, 0 T as well as density, continuity and shape of BaZrO 3 (BZO) self-assembled nanocolumns and RE 2 O 3 in-plane precipitates that significantly enhance the pinning force density Fp(H) as well as isotropic pinning landscape at 4.2 K. In addition to bell-shape dependence of critical current density, J c , at 4.2 K with (Ba + Zr)/Cu content we observed an unusual Fp(H) behavior correlated to particular type of pinning centers, morphology and distribution that have been revealed by TEM microstructure analysis. By fitting the Dew–Hughes equation of the pinning force density Fp(H) at 4.2 K we extract the scaling behaviors of the Fp(H) associated with the competition of pinning mechanisms driven by vertically-aligned BZO nanorods and in-plane RE 2 O 3 pinning defects. This result sheds light on approaches towards interactive control of strong and isotropic pinning centers in Zr-added REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors, and especially understanding the correlation between microstructural characteristics and vortex pinning mechanisms at 4.2 K in high magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Pinning Characteristics of Zr and Hf- Added REBCO Coated Conductors Made by Advanced MOCVD in Low-to-High Magnetic Fields

BaMO 3 (M=Zr, Hf) pinning centers introduced in REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors yield superior performance in high magnetic fields. We present the critical current density J c over a temperature range of 4.2-77 K and magnetic fields of 0-14 T (B || c-axis), of 5-15 mol.% Zr- and Hf-added REBCO 4+ μm thick film tapes fabricated by advanced metal organic chemical vapor deposition (A-MOCVD). The morphology of self-assembled BMO nanorods aligned along c-axis is found to be dependent on the Zr/Hf content. We also observe a correlation between the density of RE 2 O 3 in-plane nano-precipitates and the continuity and concentration of BMO nanorods in films of different Ba content. It is found that the (Ba+M)/Cu (M=Zr, Hf) content in REBa 2 Cu 3 O 7-x affects the shape of pinning force density curves over a wide magnetic field range and temperatures below 20 K. Another remarkable observation is the similarity in the critical current properties of Hf and Zr -added REBCO films as function of (Ba+M)/Cu content at intermediate to high range of (Ba+M)/Cu content. As a result, a quantitative analysis of pinning efficiency and correlation with the microstructure of Zr and Hf- added REBCO coated conductors is discussed.

2G high-temperature superconductor (2G-HTS)↗
DOE OSTI2021

Microstructure and Hard Magnetic Properties of Sm 1-x Zr x (Fe,Co) 11.3-y Ti 0.7 By Ingots and Thick Melt-Spun Ribbons

Permanent magnets made from Sm(Fe,Co) 12 -based compounds are being actively pursued through nanostructuring and powder metallurgy. This study was aimed at the development of hard magnetic properties in bulk as-cast alloys and in melt-spun alloys for very low wheel speeds. Slower solidification rates and alloying with Zr promote the tetragonal ThMn 12 -type crystal structure, whereas higher solidification rates and alloying with B replace the ThMn 12 structure type with the TbCu 7 structure type. When introduced simultaneously, Zr and B dramatically reduce the alloy solidification rates required for both the refinement of the 1:12 crystallites and their replacement with the 1:7 phase. In bulk arc-melted alloys, this allowed for a microstructure of separated 1:12 crystallites 1–3 μm in size, although, because of the ferromagnetic nature of a minority phase, the coercivity of these fine-grained alloys reached only 0.73 kOe. A moderately accelerated solidification further refined the 1:12 crystallites and increased the coercivity; a Sm 0.7 Zr 0.4 (Fe,Co) 10.8 Ti 0.7 B 0.5 alloy exhibited a coercivity of 1.5 kOe and a maximum energy product of 3.4 MGOe when it was melt-spun into a 0.26-mm-thick ribbon. A more rapid solidification suppressed the 1:12 phase and after annealing at 800–850 °C, the alloys modified with Zr and B developed reasonably high coercivity and maximum energy product even when melt-spun at a wheel speed of 6 m/s. For the above-mentioned alloy, these values were 4.1 kOe and 7.8 MGOe, respectively. Further, a similarly processed very-Sm-lean Sm 0.5 Zr 0.6 (Fe,Co) 10.6 Ti 0.7 B 0.7 alloy exhibited a remanence of 8.8 kG and an energy product of 7.4 MGOe.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Directionally solidified pseudo-binary eutectics of Ni-Cr-/Hf,Zr/

This report is concerned with the experimental determination of pseudo binary eutectic compositions and the directional solidification of the Ni-Cr-Hf,Zr, and Ni-Cr-Zr eutectic alloys. To determine unknown eutectics, chemical analyses were made of material bled from near eutectic ingots during incipient melting. Nominal compositions in weight per cent of Ni-18.6Cr-24.0Hf, Ni-19.6Cr-12.8Zr-2.8Hf, and Ni-19.2Cr-14.8Zr formed aligned pseudo-binary eutectic structures. The melting points were about 1270 C. The reinforcing intermetallic phases were identified as noncubic (Ni,Cr)7Hf2 and (Ni,Cr)7(Hf,Zr)2, and face centered cubic (Ni,Cr)5Zr. The volume fraction of the reinforcing phases were about 0.5.

Kim, Y. G.↗
NASA NTRS1982

The partitioning of Zr and Nb between diopside and melts in the system diopside-albite-anorthite

The crystal/liquid distribution coefficient for Zr between diopside and melt is measured for six compositions and three temperatures in the diopside field of Di-Ab-An, and the distribution coefficient for Nb is measured for three of these compositions. Nb is found to be excluded from diopside, while D(Zr), which is defined as wt % ZrO2 in crystals/wt % ZrO2 in melt, is variable and ranging from 0.05 to 0.45. D(Zr) is positively correlated with the Al content of both the melt and the pyroxene, and is negatively correlated with temperature. Both D(Zr) and D(Nb) are independent of oxygen fugacity, which implies that neither Zr nor Nb suffer valence changes over a range of oxygen fugacities spanning lunar and terrestrial conditions.

Dunn, T.↗
NASA NTRS2011

Increased Mechanical Properties Through the Addition of Zr to GRCop-84

GRCop-84 (Cu-8 at.% Cr-4 at.% Nb) has shown exceptional mechanical properties above 932 F (773 K). However, its properties below 932 F (773 K) are inferior to precipitation strengthened alloys such as Cu-Cr, Cu-Zr and Cu-Cr-Zr when they are in the fully aged, hard-drawn condition. It has been noted that the addition of small amounts of Zr, typically 0.1 wt.% to 0.5 wt.%, can greatly enhance the mechanical properties of copper-based alloys. Limited testing was conducted upon GRCop-84 with an addition of 0.4 wt.% Zr to determine its tensile, creep and low cycle fatigue (LCF) properties. Very large increases in strength (up to 68%) and ductility (up to 123%) were observed at both room temperature and 932 F (773 K). Creep properties at 932 F (773 K) demonstrated more than an order of magnitude decrease in the creep rate relative to unmodified GRCop-84 with a corresponding order of magnitude increase in creep life. Limited LCF testing showed that the modified alloy had a comparable LCF life at room temperature, but it was capable of sustaining a much higher load. While more testing and composition optimization are required, the addition of Zr to GRCop-84 has shown clear benefits to mechanical properties.

Ellis, David L.↗
NASA NTRS2013

Cu-Cr-Nb-Zr Alloy for Rocket Engines and Other High-Heat- Flux Applications

Rocket-engine main combustion chamber liners are used to contain the burning of fuel and oxidizer and provide a stream of high-velocity gas for propulsion. The liners in engines such as the Space Shuttle Main Engine are regeneratively cooled by flowing fuel, e.g., cryogenic hydrogen, through cooling channels in the back side of the liner. The heat gained by the liner from the flame and compression of the gas in the throat section is transferred to the fuel by the liner. As a result, the liner must either have a very high thermal conductivity or a very high operating temperature. In addition to the large heat flux (>10 MW/sq m), the liners experience a very large thermal gradient, typically more than 500 C over 1 mm. The gradient produces thermally induced stresses and strains that cause low cycle fatigue (LCF). Typically, a liner will experience a strain differential in excess of 1% between the cooling channel and the hot wall. Each time the engine is fired, the liner undergoes an LCF cycle. The number of cycles can be as few as one for an expendable booster engine, to as many as several thousand for a reusable launch vehicle or reaction control system. Finally, the liners undergo creep and a form of mechanical degradation called thermal ratcheting that results in the bowing out of the cooling channel into the combustion chamber, and eventual failure of the liner. GRCop-84, a Cu-Cr-Nb alloy, is generally recognized as the best liner material available at the time of this reporting. The alloy consists of 14% Cr2Nb precipitates in a pure copper matrix. Through experimental work, it has been established that the Zr will not participate in the formation of Laves phase precipitates with Cr and Nb, but will instead react with Cu to form the desired Cu-Zr compounds. It is believed that significant improvements in the mechanical properties of GRCop-84 will be realized by adding Zr. The innovation is a Cu-Cr-Nb-Zr alloy covering the composition range of 0.8 to 8.1 weight percent Cr, 0.7 to 7.2 weight percent Nb, 0.1 to 1.5 weight percent Zr, and balance Cu. The alloy combines two known strengthening mechanisms - dispersion strengthening by Cr2Nb precipitates (GRCop-84), and precipitation strengthening by CuxZr (AMZIRC) - to produce a synergistic increase in the capabilities of the alloy with the goal of achieving properties greater than either of the methods could achieve alone. The anticipated advantages of the alloy are higher strength at temperatures up to 700 C, improved creep strength, and significantly higher LCF lives relative to GRCop-84. The thermal expansion, thermal conductivity, and processing of the alloy are anticipated to remain largely unchanged relative to GRCop-84.

Ellis, David L.↗
DOE OSTI2025

DISSOLUTION OF SURROGATE U-Zr FUEL USING ALNIFLEX CONDITIONS

Non-aluminum clad spent nuclear fuel (NASNF) stored in L Basin at the Savannah River Site (SRS) is widely varied in fuel composition, design, packaging, and physical condition. The complexity of the NASNF inventory presents significant challenges, and technology development is necessary for successful disposition. One such fuel in the inventory is metallic uranium-zirconium (U-Zr) alloy fuel, the focus of this study. Electrolytic or nitric acid only dissolution of metallic U-Zr alloy can form insoluble zirconium oxide, which results in up to 52% loss of U to insoluble solids, and can be subject to potentially uncontrolled oxidation reactions [1, 2]. The AlNiflex process was determined to be a viable dissolution flowsheet for the U-Zr alloy fuel. Under a narrow set of solution concentrations, a combination of hydrofluoric acid (HF), nitric acid (HNO3), aluminum nitrate (Al(NO3)3), and hexavalent chromium can safely dissolve U-Zr intermetallic alloys, keep Zr soluble, and not significantly corrode stainless steel (SS) vessels [3, 4.

Gogolski, Jarrod M. [Savannah River National Labor↗
DOE OSTI2025

A critical analysis of U-Pu-Zr phase transitions using calorimetric, microstructural, and phase equilibria data

Metallic fuels consisting primarily of uranium, plutonium, and zirconium (U-Pu-Zr) are a leading material candidate for fast-spectrum nuclear reactors. Early demonstration programs proved the principle of safe and efficient fast reactor operation, however there is still considerable uncertainty regarding the phase equilibria and microstructural evolution across the ternary composition space. Quantitative phase formation and identification measurements are scarce and often incomplete, with studies reporting either phase transition temperatures or phase identification data, but not both from the same specimens. In this study, we critically compared experimental and calculated phase transition data and correlated with the microstructure and phase characterization data of as-cast and annealed U-Pu-Zr alloys. Differential scanning calorimetry (DSC) was used to measure phase transitions in the subsolidus regions (723−948 K) of three ternary U-Pu-Zr alloys with similar plutonium concentrations but various U/Zr ratios. Due to sluggish kinetics and narrow ranges of phase stability, complex peaks required the use of a Frazier-Suzuki peak fitting algorithm to deconvolute and calculate transition peak temperatures and enthalpies. We also identified trends of phase transition behavior by critically comparing our DSC data with previous phase transition measurements as well as historical and calculated phase equilibrium diagrams. In conclusion, this provides a critical approach for benchmarking and assessing the quality of new U-Pu-Zr phase equilibria data prior to its incorporation into nuclear material databases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Zr(MnGe)6 by Materials Project

ZrMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Ge atoms to form distorted edge-sharing ZrGe8 hexagonal bipyramids. There are two shorter (2.76 Å) and six longer (2.96 Å) Zr–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.51–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TeCl)6 by Materials Project

Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.46 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.99 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(MnSn)6 by Materials Project

ZrMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Sn atoms to form distorted edge-sharing ZrSn8 hexagonal bipyramids. There are two shorter (2.94 Å) and six longer (3.12 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlSe)4 by Materials Project

Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.07–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlS)4 by Materials Project

Zr(TlS)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with six TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.68 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent TlS5 square pyramids, edges with two equivalent ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.59–2.63 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and an edgeedge with one TlS5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–S bond distances ranging from 2.88–3.40 Å. In the second Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–S bond distances ranging from 2.94–3.43 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.24 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Tl–S bond distances ranging from 2.92–3.48 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–S bond distances ranging from 2.89–3.37 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.43 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZrTl5 octahedra and edges with two SZr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth S2- site, S2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZr2Tl4 octahedra and edges with three SZrTl5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the ninth S2- site, S2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing SZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Cu)2 by Materials Project

ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.04 Å) Zr–Zn bond lengths. Cu is bonded to twelve Zn atoms to form CuZn12 cuboctahedra that share corners with six equivalent CuZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Cu cuboctahedra, and faces with six equivalent ZnZrZn10Cu cuboctahedra. There are six shorter (2.49 Å) and six longer (2.79 Å) Cu–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and six equivalent Zn atoms. There are two shorter (2.64 Å) and four longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Cu, and ten Zn atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent ZnZrZn10Cu cuboctahedra, edges with two equivalent ZnZrZn10Cu cuboctahedra, edges with three equivalent CuZn12 cuboctahedra, a faceface with one CuZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Cu cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗