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Precise measurement of $2νββ$ decay of $^{100}$Mo with the CUPID-Mo detection technology

We report the measurement of the two-neutrino double-beta ($2\nu\beta\beta$) decay of $^{100}$Mo to the ground state of $^{100}$Ru using lithium molybdate (\crystal) scintillating bolometers. The detectors were developed for the CUPID-Mo program and operated at the EDELWEISS-III low background facility in the Modane underground laboratory. From a total exposure of $42.235$ kg$\times$d, the half-life of $^{100}$Mo is determined to be $T_{1/2}^{2\nu}=[7.12^{+0.18}_{-0.14}\,\mathrm{(stat.)}\pm0.10\,\mathrm{(syst.)}]\times10^{18}$ years. This is the most accurate determination of the $2\nu\beta\beta$ half-life of $^{100}$Mo to date. We also confirm, with the statistical significance of $>3\sigma$, that the single-state dominance model of the $2\nu\beta\beta$ decay of $^{100}$Mo is favored over the high-state dominance model.

01 COAL, LIGNITE, AND PEAT↗

Temperature Effect on Silicate Melt-Sulfide-Metal Trace Element Partitioning in the Presence of Sulfur Under Reduced Conditions

The reduced nature of Mercury, enstatite chondrites, and the aubrite parent bodies (APB) have raised many questions regarding the geochemical behavior of typically lithophile, heat-producing, and rare-earth elements (REE) in magmas at low oxygen fugacity (fO2). Due to decreasing O availability at these low fO2, and an abundance of S(sup 2(-)), sulfur (S) acts as an important anion that changes the partitioning behavior of many elements and modifies the physical properties of silicate melts. Preliminary observations suggest that major and minor elements exhibit different geochemical affinities in highly reduced, S-rich systems compared to terrestrial rocks. The speciation and bonding environment of S, dictated by P/T/fO2 conditions, may strongly influence the degree to which S affects partitioning behavior. Here we investigate the partitioning behavior of major, minor, and trace elements between silicate melt, sulfide melt, and metal as well as the coordination chemistry of S in highly reduced silicate melts. Our work is focused on investigating solely the entropy-dependent temperature effect on partitioning of elements for which we currently have MESSENGER data (K, Na, Th, U, Si, Mg, Fe, Ti, Ca, Al, Cr, Mn, S, Cl) as well as a host of geochemically relevant trace elements such as REEs (P, Co, Ni, Mo, Ce, Nd, Sm, Eu, Gd, Dy, Yb). Previous studies in which temperature, pressure, and fO2 were co-varied found that as fO2 decreases, heat-producing elements U and Th become more chalcophile, while K becomes less chalcophile. Concurrently, nominally lithophile elements Mg and Ca become more chalcophile and were observed as minor elements in exsolved sulfides and bonded with S species in silicate melt. These studies, however, could not disentangle entropic effects from changes in the fO2. New temperature-dependent partitioning data from our work will be used to determine which elements are most likely to retain their lithophile character and hence be incorporated into silicates, and which elements are likely contained within the sulfide (chalcophile) and metal core (siderophile), setting the stage for the thermal and magmatic evolution of reduced planetary bodies.

B A Anzures↗

Effect of Pressure and Oxidation State on Pnictogen Metal-Silicate Partitioning

The partitioning of trace elements between metal and silicate melts serves as the foundation for understanding the differentiation of a planetary body into a metallic core and silicate mantle. Element activity influences metal-silicate partitioning behavior. Activity coefficients are directly dependent on composition and temperature, and can be indirectly dependent on oxygen fugacity and pressure. Distinguishing the effect of pressure from other variables on the activity coefficients and partitioning is important for understanding the chemical evolution of different planetary bodies during differentiation. In this study, we investigated the influence of pressure on the activity coefficients of Cu, Mo, Pd, Pt, As, Sb, and Bi in Fe-Si metallic liquids. All of these elements exhibit moderate to high activity coefficients in Fe-Si liquids at low pressure, which significantly controls their metal-silicate partitioning behavior. Identifying whether this strong dependence persists at higher pressures is critical to modeling and understanding the chemical consequences of core formation. New experiments at 10 GPa were used to derive activity coefficients for these metals which can be compared to activity coefficients determined at 1 GPa. Experiments were conducted at 10 GPa and 2373K using a 10/5 assembly in the 880-ton multi anvil press at NASA Johnson Space Center. The standard 10/5 COMPRES assembly was slightly modified to accommodate a sample capsule machined from single-crystal MgO that minimizes melt percolation out of the sample volume during the experiment. Experiment starting materials were comprised of 70 wt.% Knippa basalt and 30 wt.% metal. The metal mixture (~85 wt.% Fe) was created by adding the elements of interest (Cu, Mo, Pd, Pt, As, Sb, Bi) to Fe metal powder. Varied amounts of Si metal (0-10 wt.% Si) were added to the metal-silicate mixtures to generate a systematic series of starting materials. For each element, an epsilon interaction parameter in Fe-Si liquid was derived from the results of our 0-10 wt.% Si metal series. To investigate whether pressure influences the trace element activity coefficients in the 1-10 GPa pressure range, we compared our results at 10 GPa to those at 1-4 GPa [1-3]. Our results can also be directly compared to interaction parameters for Au, P, V, Mn, Ga, Zn, Cd, Sn, W, Pb, and Nb previously determined at 10 GPa and 2373K following the same methods [4]. Combined, this suite of interaction parameters will directly inform metal- silicate partitioning between 1 and 10 GPa, and assess whether these values can be extrapolated to modeling differentiation processes at pressures >10 GPa. [1] Righter et al. (2018) GCA 232, 101-123 [2] Righter et al. (2019) MaPS 54, 1379-1394 [3] Steenstra et al. (2020) Icarus, 335, 113391 [4] Righter et al. (2020) Geochem. Persp. Let. 15, 44-49

Kelsey Prissel↗

Evidence for In-Plane Electrical Polarization in 3R-β’-In 2 Se 3 Thin Films Grown by Molecular Beam Epitaxy

β-In 2 Se 3 has been identified as a potential ferroelectric. This work describes the growth of β-In 2 Se 3 via molecular beam epitaxy along with a description of its properties, including the search for switchable polarization in 3R-β’-In2Se3. The thin-film morphology, crystal structure, and phase maps of β-In 2 Se 3 on Si(111) and Al 2 O 3 (0001) were evaluated by atomic force microscopy, X-ray diffraction, and Raman spectroscopy as a function of the atomic Se/In flux ratio and growth temperature. Smooth β-In 2 Se 3 thin films were successfully realized on Si(111) at a substrate temperature of 150 °C using a Se/In flux ratio of 5.7, as well as on Al 2 O 3 (0001) at 450 °C using a Se/In flux ratio of 5.5. Scanning transmission electron microscopy (STEM) confirms the 3R polytype of β-In 2 Se 3 in films on both substrates, with a minor disorder associated with the 2H polytype at the interface. Indications of in-plane Se atom displacements characteristic of the 3R-β’-In 2 Se 3 polytype were found by STEM and second harmonic generation analysis in films on Al 2 O 3 (0001), but not in films on Si(111). Furthermore, attempts at electrical polarization switching did not produce compelling evidence for ferroelectricity. Instead, electrical transport measurements demonstrated locally varying anisotropic responses with the applied electric fields along different in-plane directions, with some hysteresis associated with the trapping of charges.

36 MATERIALS SCIENCE↗

Synergy in Materials: Leveraging Phosphosilicate Waste Forms for Electrochemical Salt Waste

Here, waste forms containing glassy and crystalline phosphate and silicate phases were produced to immobilize salt waste simulants from pyroprocessing and characterized by using Raman spectroscopy, Mössbauer spectroscopy, X-ray diffraction, scanning electron microscopy, heat capacity, and chemical durability measurements. In this work, a phosphosilicate waste form is presented to leverage the benefits of both borosilicate glasses and iron phosphate glasses. To improve waste loading, prior to immobilization, salt simulants were successfully dechlorinated using ammonium dihydrogen phosphate, mixed with a borosilicate frit (5–30 wt %) and Fe 2 O 3 , and vitrified. Additions of 2.5–15 wt % borosilicate glass (NBS3) improved normalized release rates for Cs relative to iron-phosphates without NBS3, resulting in chemical durabilities similar to high-level waste borosilicate glass reference materials. The release rates of the alkalis (i.e., Li, Na, K, Cs) were the lowest with the addition of 5 wt % NBS3. Although Sr was not specifically targeted in this study, evidence exists that it preferentially partitioned with Si to form an amorphous droplet phase within the iron phosphate glass matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low embodied energy and carbon, high lifetime silicon boules via a combined chemical vapor deposition/float zone process

This work evaluates a new process route to making float zone (Fz)-quality silicon wafers using a combination of computational fluid dynamics (CFD) modeling and technoeconomic analysis. Our analysis finds that the new process competes with Czochralski (Cz)-grown wafers on a levelized cost of energy system level. The new process also decreases embodied energy and carbon of silicon photovoltaics (PV) by ~6x circumventing the energy-costly Siemens process used in polycrystalline silicon (poly-Si) production plants to generate feedstock for Fz and Cz boules. Instead of using poly-Si from the Siemens process to feed crystallization, the new process uses the high-purity, trichlorosilane (TCS) precursor gas to grow a poly-Si feed rod in-situ during a modified Fz1,2 boule growth process. The gas-to-boule float zone process enables opportunity to produce high-purity (low metals and oxygen content), uniformly doped single crystal silicon boules and wafers with high bulk lifetimes (τ bulk > 15 ms) to enable higher efficiency cells (>27 %) with fewer known degradation mechanisms than Czochralski (Cz)-grown wafers. These benefits reduce the levelized cost of electricity (LCOE) of PV-produced electricity. Here we show the results of our CFD and chemical modeling of the process to prove feasibility and economic viability.

14 SOLAR ENERGY↗

In-beam 𝛾-ray spectroscopy toward the proton dripline: The curious case of 32 Ar

High-resolution in-beam 𝛾-ray spectroscopy was used to study excited states of the neutron-deficient nucleus 32 Ar populated in fast-beam induced four- and six-nucleon removal reactions from 36,38 Ca. One new 𝛾-ray transition and indications for an additional two were found, allowing for a glimpse at the level scheme beyond the 2$^{+}_{1}$ state. The nature of the new 1900⁢(4)-keV transition is discussed in the context of the known energy spectrum of the mirror nucleus 32 Si and shell-model calculations using the FSU and SDPF-M cross-shell effective interactions. Its resulting parent state at 3767⁢(5)⁢keV, more than 1.3 MeV above the proton separation energy, is tentatively assigned to have mixed 𝑠⁢𝑑-shell and 2p-2h character. It might either be the mirror of the 𝐽 𝜋 = 2$^{+}_{2}$ state of 32 Si at 4230.8⁢(8)⁢keV, but with a decay branch favoring a transition to the 2$^{+}_{2}$ over the ground state, or the mirror of the 4983.9⁢(11)-keV state with quantum numbers 0 + . Furthermore, the resulting mirror-energy differences of −473⁢(5) and −1218⁢(5)⁢keV are both sizable when compared to systematics; in the latter case the result would, in fact, be among the largest reported to date in the nuclear chart or suggest the potential existence of an additional, hitherto unidentified, low-lying 0 + state of 32 Si.

20 ≤ A ≤ 38↗

Isotopic Composition of Molybdenum and Barium in Single Presolar Silicon Carbide Grains of Type A+B

Presolar SiC grains fall into several groups based on C, N, and Si isotopic compositions. Approximately 93% are defined as mainstream, having 10 less than C-12/C-13 less than 100 and N-14/N-15 ranging from 50 to 20,000. A number of studies have shown that the most likely sources of mainstream grains are low mass asymptotic giant branch stars. Models of nucleosynthesis in AGB stars reproduce the s-process enhancements seen in the heavy elements in mainstream SiC grains. Among the less common grains, A+B grains, which comprise approximately 3-4% of presolar SiC, are perhaps the least well understood. Recent studies by Amari et al. show that A+B grains can be divided into at least 4 groups based on their trace element concentration patterns. Of 20 grains studied, 7 showed trace element patterns consistent with condensation from a gas of solar system composition, while the rest had varying degrees of process enhancements. Our previous measurements on 3 A+B grains showed Mo of solar isotopic composition, but Zr with a strong enhancement in 96Zr, which is an r-process isotope but can be made in an sprocess if the neutron density is high enough to bridge the unstable Zr-95 (T(sub 1/2)= 64 d). The observation of Mo with solar system isotopic composition in the same grains is puzzling however. Meyer et al. have recently shown that a neutron burst mechanism can produce a high Zr-96/Zr-94 without enhancing Mo-100, however this model leads to enhancements in Mo-95 and Mo-97 not observed in A+B grains. We report here results of Mo measurements on 7 additional A+B grains, and Ba measurements on 2 A+B grains, and compare these to the previous studies.

Savina, M. R.↗

Enhanced passivation and stability of negative charge injected SiN x with higher nitrogen content on the boron diffused surface of n-type Si solar cells

This paper explores the potential of the negatively charged SiN x using plasma charge injection technology to passivate the front textured boron-diffused emitter of n-type Si solar cells. The high-x value single SiN x layer with x ≥ 1.30 (x = N/Si) previously developed for the planarized rear-side passivation of p-type silicon solar cells, with an excellent passivation and charge stability, was found to be unacceptable for the passivation on the front textured boron emitter of n-type cells due to a severe bulk lifetime degradation issue. Therefore, in this study, we investigated a new concept of depositing a dual-x SiN x with a low-x SiN x layer (x~1.01) on top of a high-x SiN x layer (x~1.30) for passivation of the front textured rough surface of boron diffused emitter in n-type cells. Here, the optimized dual-x SiN x stack reveals the promise of charge retention for more than 25 years in field operation as well as excellent passivation of boron-doped emitter without bulk lifetime degradation. N-type cells with the optimized dual-x SiN x after charge injection show comparable cell performance to Al 2 O 3 passivated reference cells. The results of cell-level light stability tests using one-cell minimodules exhibit cell performance decay characteristics similar to the traditional Al 2 O 3 /SiN x passivated reference module.

14 SOLAR ENERGY↗

Reversible non-volatile electronic switching in a near-room-temperature van der Waals ferromagnet

Abstract Non-volatile phase-change memory devices utilize local heating to toggle between crystalline and amorphous states with distinct electrical properties. Expanding on this kind of switching to two topologically distinct phases requires controlled non-volatile switching between two crystalline phases with distinct symmetries. Here, we report the observation of reversible and non-volatile switching between two stable and closely related crystal structures, with remarkably distinct electronic structures, in the near-room-temperature van der Waals ferromagnet Fe 5− δ GeTe 2 . We show that the switching is enabled by the ordering and disordering of Fe site vacancies that results in distinct crystalline symmetries of the two phases, which can be controlled by a thermal annealing and quenching method. The two phases are distinguished by the presence of topological nodal lines due to the preserved global inversion symmetry in the site-disordered phase, flat bands resulting from quantum destructive interference on a bipartite lattice, and broken inversion symmetry in the site-ordered phase.

36 MATERIALS SCIENCE↗

Irradiation performance of a U-7Mo in Al-Si matrix dispersion full-size fuel plate assembly

The Korea Atomic Energy Research Institute (KAERI) is leading the Ki-Jang Research Reactor (KJRR) project with the intent to develop a new reactor for medical isotope production and other nuclear research purposes. The KJRR core is designed to use high density fuel system where uranium alloyed with 7 wt% molybdenum (U-7Mo) particles are dispersed in a matrix of aluminum alloyed with 5 wt% silicon (Al-5Si) and clad in aluminum alloy 6061 (Al-6061) to form fuel plates. KAERI developed a fabrication facility to construct KJRR fuel assemblies and partnered with the Idaho National Laboratory (INL) to irradiate a full-size fuel assembly, with 21 total fuel plates, in the Advanced Test Reactor (ATR). Irradiation testing and subsequent Post Irradiation Exam (PIE) campaigns were performed successfully over a multi-year project. Monte Carlo neutronic calculations, coupling with a depletion code, were performed based on ATR’s as-run power history which showed that the highest power plate (plate 20) reached 83.1 % end-of-life (EOL) local burnup based on initial 235 U content. Additionally, finite element thermal modeling was performed based as-run power history which showed a beginning-of-life (BOL) peak local heat flux of 184 W/cm 2 . No anomalous fuel performance was observed during the irradiation and target test conditions were achieved. PIE showed favorable performance of the fuel assembly regarding all important phenomena. This paper describes the KJRR fuel assembly irradiation conditions and PIE data to support the conclusion that it performed well, without evidence of unexpected or problematic fuel performance, within an irradiation test designed to bound the KJRR design environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Physical, Chemical, and Mineralogical Characterizations of MSWI Ash Product and Recommendations for Downstream Processing

The primary objectives of this project are to (1) systematically characterize MSWI ash, and (2) based on characterization findings, design preliminary flowsheets for downstream processing. To achieve these objectives, a total of ten tasks were completed, including sample collection, physical separation tests, liberation tests, synthetic MSWI ash preparation, elemental composition analysis, sequential chemical extraction, mineralogical characterization, pozzolanic activity characterization, thermal stability characterization, processing flowsheet design, TEA and T2M, and project performance reporting. Many useful findings and conclusions were obtained from the exhaustive efforts of this project from several different aspects, including: a) Valuable Metals in MSWI Ash: MSWI ash contains a diverse array of valuable metals. Based on potential recoverable values, the most valuable metals present in MSWI ash include Fe, Ti, Mn, Cu, Zn, V, Co, Ni, Sr, Sn, Ag, Mo, and Sc. Some of these metals have been identified as critical minerals by DOE and DOI, suggesting that MSWI is a promising feedstock for critical mineral recovery. Noticeable graphical and seasonable variations in the valuable metal content of MSWI ash were observed. Nevertheless, it was challenging to discern any clear, definitive patterns for conclusions from those observations. Compared with bottom ash, fly ash contains more volatile metals, such as Zn and Sn, but less nonvolatile metals, such as Fe, Mn, Cu, Zn, Co, and Ni. Mineralogical analyses showed that MSWI ash contains a substantial amount of calcium minerals, such as portlandite, lime, gypsum, and calcite. In addition, it was found that different types of valuable metals often exist in the same particles. b) Physical Separation of MSWI Ash: Both dry sieving and wet sieving were performed on MSWI ash. A notable disparity in the size distribution of the same material was observed when using the two different sieving methods. The disparity is due to the agglomeration of small particles. For the valuable metals investigated, no significant enrichment in a specific size fraction was observed, suggesting that it is challenging to preconcentrate the valuable metals through size fractionation. Due to the presence of ferromagnetic materials, such as Fe, most of the materials reported to the magnetic products obtained by dry magnetic separation. However, the enrichment effect is minimal due to the existence of particle agglomerates. Density separation at a cut-off density of 2.7 SG or higher led to noticeable enrichment of selected valuable metals, particularly Ti. The unburned carbon present in MSWI ash was effectively removed by flotation using diesel as the collector. A novel reagent scheme, Na2S plus cationic collectors, that can efficiently beneficiate nonferrous metals plus Co was developed. c) Liberation Tests: The particle size of MSWI ash was effectively reduced by grinding, and as a result, the encapsulated valuable metal particles (if any) were liberated to a certain degree. However, particle size reductions did not noticeably enhance the beneficiation performance using the physical separation methods, primarily due to the inefficiency of these methods in processing fine particles and/or a possibility that insufficient liberation is not a limiting factor for achieving satisfactory physical separation performance. Valuable metals were classified into water leachable, ion-exchangeable, acid soluble, reducible, oxidable, and insoluble forms. It was found that the distributions in the different categories, i.e., the occurrence modes of the valuable metals, were not affected by the particle size. d) Leaching Characteristics of Metals from MSWI Ash: Most of the valuable metals were extracted from the fly ash samples when using 1 M HCl or HNO3 as the lixiviant. The leaching reaction is a very fast process, which can reach equilibrium within the first 5 min. The releasing of Co, Ni and Ag are sensitive to leaching temperature, a higher recovery value could be obtained when using relatively higher leaching temperatures. The leachability of the valuable metals present in MSWI bottom ash is relatively lower than that of fly ash. Leaching recoveries increased with elevations in the acid concentration. Relatively high leaching recoveries were obtained for REEs, Mn, Co, Ni, Cu, and Zn using 1 M HCl or HNO3 as the lixiviant. Elevations in the reaction temperature noticeably increased the leachability of the valuable metals, whereas the leachability was barely influenced by oxidizing and reducing agents. Similar to fly ash, leaching valuable metals from bottom ash is a rapid process, with most of the leaching reaction completed within the first 5 minutes. e) Combusted iPhones: The original structure of iPhones was remained after treating at 400 ºC and 600 ºC, while after being treated at 800℃, the screen bent, and the back cover of iPhone melted. Increasing the combustion temperature to 1000℃, the screen scattered, and most of the components turned into ashes. Combustion enhanced the leachability of REEs, while the leachability of the other valuable metals, except for Zn, was barely affected. Most of the REEs present in the original iPhones occurred as oxidizable forms. With elevations in the combustion temperature up to 600 ºC, the oxidizable REEs were transformed to acid soluble forms. However, further elevations in temperature resulted in decreases in the acid soluble fraction and corresponding increases in the reducible and oxidizable forms. Additionally, combustion temperature also significantly altered the occurrence modes of other metals present in the iPhones. f) Synthetic MSWI Ash: It was found that in the absence of hydrogen peroxide, all the elements except for Si were leached to certain degrees. It is noteworthy that approximately 80% of Zn was leached with 1.2 M HCl. When hydrogen peroxide was added to the reaction system, noticeable increases in the leaching recovery of Fe, Mn, Co, Ni, and Cu were observed. The leaching recovery of Al and Si was barely affected by adding hydrogen peroxide. These results suggested that the majority of Zn in the synthetic MSWI ash existed as metal oxide, a portion of Fe, Mn, Co, Ni, and Cu existed as metal oxide, and Al and Si are associated with glasses which are difficult to leach. Additionally, the remaining Fe, Mn, Co, Ni, and Cu in the metallic form were efficiently oxidized in the presence of hydrogen peroxide. g) Pozzolanic Activity and Thermal Stability of MSWI Ash: MSWI fly ash has higher pozzolanic activity compared to the bottom ash sample, which indicates that the fly ash sample consumed more portlandite because of its smaller particle size as reactivity fundamentally relates to reaction surface area. However, after the recovery of valuable elements, the pozzolanic activity of both the valuable elements fraction and the less valuable elements-rich products decreased significantly, which means that the valuable elements recovery lowers the Ca(OH)2 consumption, thus leading to the low activity of SCM. h) Flowsheet Design for Metal Recovery from MSWI Ash: Based on the results of the comprehensive physical separation and acid leaching tests, circuits that enable the beneficiation of the valuable metals were developed. In these circuits, the valuable metals are recovered into nonferrous, ferrous, and other valuable metal concentrates, which are processed separately in the acid leaching step. The subsequent separation and purification steps are simplified due to the physical beneficiation step. In addition, the overall recovery cost is reduced since physical beneficiation is much cheaper compared with chemical processing. Using different technologies, such as selective precipitation and solvent extraction, a comprehensive hydrometallurgical circuit was designed, and compounds of Cu, Zn, Mn, Co, and Ni with a purity close to or even higher than 95% were successfully generated.

36 MATERIALS SCIENCE↗

Dichotomy of flat bands in the van der Waals ferromagnet Fe 5 ⁢GeTe 2

Quantum materials with bands of narrow bandwidth near the Fermi level represent a promising platform for exploring a diverse range of fascinating physical phenomena, as the high density of states within the small energy window often enables the emergence of many-body physics. On one hand, flat bands can arise from strong Coulomb interactions that localize atomic orbitals. On the other hand, quantum destructive interference can quench the electronic kinetic energy. Although both have a narrow bandwidth, the two types of flat bands should exhibit very distinct spectral properties arising from their distinctive origins. So far, the two types of flat bands have only been realized in very different material settings and chemical environments, preventing a direct comparison. Here, in this study, we report the observation of the two types of flat bands within the same material system—an above-room-temperature van der Waals ferromagnet, Fe 5−x GeTe 2 , distinguishable by a switchable iron site order. The contrasting nature of the flat bands is also identified by the remarkably distinctive temperature evolution of the spectral features, indicating that one arises from electron correlations in the Fe(1) site-disordered phase, while the other geometrical frustration in the Fe(1) site-ordered phase. Our results therefore provide a direct juxtaposition of the distinct formation mechanism of flat bands in quantum materials and an avenue for understanding the distinctive roles flat bands play in the presence of magnetism, topology, and lattice geometrical frustration, utilizing sublattice ordering as a key control parameter.

Wu, Han [Rice Univ., Houston, TX (United States)] ↗

Materials Data on Pr4(MoO2)9 by Materials Project

Mo(Pr10Mo22O45)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two molybdenum molecules and one Pr10Mo22O45 framework. In the Pr10Mo22O45 framework, there are fourteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.49 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.51 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.01 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.07 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–3.01 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.96 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.95 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.88 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.91 Å. There are twenty-seven inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra and corners with two MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. In the seventh Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Mo–O bond lengths. In the eighth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the ninth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the tenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.09–2.19 Å. In the eleventh Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the twelfth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the thirteenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fourteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.15 Å. In the fifteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.14 Å. In the sixteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.15 Å. In the seventeenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.26 Å. In the eighteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the nineteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the twentieth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids, edges with two MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the twenty-first Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids, edges with two equivalent MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the twenty-second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.15 Å) Mo–O bond lengths. In the twenty-third Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twenty-fourth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twenty-fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the twenty-sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the twenty-seventh Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.18 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted corner-sharing OPrMo3 tetrahedra. In the ninth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted OPrMo3 tetrahedra that share corners with three OPr4 tetrahedra and edges with two equivalent OPr2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eleventh O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with two OPrMo3 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with four OPrMo3 tetrahedra and corners with two equivalent OPr2Mo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the sixteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with four OPr2Mo2 tetrahedra, an edgeedge with one OPrMo3 tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+ and three Mo+2.67+ atoms. In the twenty-sixth O2- si

36 MATERIALS SCIENCE↗