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

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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A simple-structured benzo[1,2-b:4,5-b’]dithiophene-based molecule as a third component enables organic solar cells with over 18.2% efficiency

In this study, research has shown that ternary strategy is an effective tool for improving the performance of organic solar cells (OSCs) and simple-structured small molecules with low-cost and wide bandgap which broadens the scope of the choice in third components recently attracted the attention of researchers. Herein, a small molecule with benzo[1,2-b:4,5-b’]dithiophene (BDT) core named BR-C12 which mixed well with PM6 has been designed and synthesized. Incorporating BR-C12 as third component into PM6:Y6, BR-C12 exhibits a complementary absorption with PM6 and Y6, promoted exciton dissociation and charge collection, reduced bimolecular recombination, resulting in more ordered molecular packing. The PM6:Y6:BR-C12 (1:1.2:0.1, weight ratio) OSC shows an improved power conversion efficiency (PCE) of 17.02% in comparison to host binary devises (16.42%). In addition, by employing BR-C12 as third component into PM6:L8-BO, the ternary device based on PM6:L8-BO:BR-C12 also achieves significant enhancement in device photovoltaic performance with a PCE of 18.26%. In addition, BR-C12-added ternary devices exhibit improved stability than binary ones. This work presents a method for constructing high-performance ternary OSCs and enriches the abundance of materials for the third components.

14 SOLAR ENERGY↗
DOE OSTI2014

Extreme Confinement of Xenon by Cryptophane-111 in the Solid State

Solids that sorb, capture and/or store the heavier noble gases are of interest because of their potential for transformative rare gas separation/production, storage, or recovery technologies. Herein, we report the isolation, crystal structures, and thermal stabilities of a series of xenon and krypton clathrates of (±)-cryptophane-111 (111). One trigonal crystal form, Xe@111•y(solvent), is exceptionally stable, retaining xenon at temperatures of up to about 300 °C. The high kinetic stability is attributable not only to the high xenon affinity and cage-like nature of the host, but also to the crystal packing of the clathrate, wherein each window of the molecular container is blocked by the bridges of adjacent containers, effectively imprisoning the noble gas in the solid state. The results highlight the potential of discrete molecule materials exhibiting intrinsic microcavities or zero-dimensional pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Multiscale finite element modeling of sheet molding compound (SMC) composite structure based on stochastic mesostructure reconstruction

Predicting the mechanical behavior of the chopped carbon fiber Sheet Molding Compound (SMC) due to spatial variations in local material properties is critical for the structural performance analysis but is computationally challenging. Such spatial variations are induced by the material flow in the compression molding process. In this work, a new multiscale SMC modeling framework and the associated computational techniques are developed to provide accurate and efficient predictions of SMC mechanical performance. The proposed multiscale modeling framework contains three modules. First, a stochastic algorithm for 3D chip-packing reconstruction is developed to efficiently generate the SMC mesoscale Representative Volume Element (RVE) model for Finite Element Analysis (FEA). A new fiber orientation tensor recovery function is embedded in the reconstruction algorithm to match reconstructions with the target characteristics of fiber orientation distribution. Second, a metamodeling module is established to improve the computational efficiency by creating the surrogates of mesoscale analyses. Third, the macroscale behaviors are predicted by an efficient multiscale model, in which the spatially varying material properties are obtained based on the local fiber orientation tensors. Our approach is further validated through experiments at both meso- and macro-scales, such as tensile tests assisted by Digital Image Correlation (DIC) and mesostructure imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase transformations of HfNbTaTiZr high-entropy alloy at intermediate temperatures

The strong and ductile single-phase body-centered-cubic (BCC) HfNbTaTiZr refractory high-entropy alloy (RHEA) is a potential structural material for high-temperature applications. However, the BCC phase stability in the intermediate temperature range (500-900 degrees C) needs to be better understood to make this alloy applicable to industry. Here, the phase decomposition of the HfNbTaTiZr RHEA is examined at different temperatures (500-1000 degrees C). Additionally, the formation of BCC Ta-Nb-rich and hexagonal-close-packed (HCP) Hf-Zr-rich precipitates are studied as a function of annealing time at 700 degrees C using a combination of atom probe tomography, transmission electron microscopy, and X-ray diffraction. In conclusion, we found that these BCC and HCP precipitates have preferred orientations with the BCC matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pushing and Pulling: A Dual pH Trigger Controlled by Varying the Alkyl Tail Length in Heme Coordinating Peptide Amphiphiles

Some organisms in nature that undergo anaerobic respiration utilize 1D nanoscale arrays of densely packed cytochromes containing the molecule heme. The assemblies can be mimicked with 1D nanoscale fibrils composed of peptide amphiphiles designed to coordinate heme in dense arrays. To create such materials and assemblies it is critical to understand the assembly process and what controls the various aspects of hierarchical assembly. MD simulations suggest that shorter alkyl chains on the peptide lead to more dynamic structures than the peptides with longer chains that yield kinetically trapped states. The hydration parameters manifest themselves experimentally through the observation of a dual pH trigger which controls the peptide assembly rate, the heme binding affinity, and heme organization kinetics. Great strides in understanding the relative complexity of the self-assembly process in relation to incorporating a functional moiety like heme opens up many possibilities in developing abiotic assemblies for bioelectronic devices and assemblies

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cytochrome Nanowire XRD

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might represent a prominent strategy by which anaerobic microorganisms interact with the diversity of environments. The purpose of the proposed research is to apply these newly developed principles of electron exchange in microbial communities to the study of biogeochemical cycling in climate and subsurface systems. Previous studies revealed that soil bacteria Geobacter sulfurreducens produce conductive pili nanofilaments that facilitate long-range electron transport to extracellular electron acceptors and other cells. This discovery has already transformed our understanding of the function of microbial communities in diverse environments, making basic contributions to microbial ecology and helping to improve practical applications such as increasing current output of microbial fuel cells and enhancing the conversion of organic waste to methane. Microbial electron exchange via pili may also contribute to methane production in terrestrial environments that are major sources of atmospheric methane. However, the mechanism of electron transport through pili is not well understood. Initial studies have suggested that pili exhibit metallic-like conductivity similar to conducting polymer polyaniline. However, these studies were limited to electrical measurements. X-ray diffraction studies have suggested that aromatic amino acids tyrosine and phenylalanine are closely packed in pili. But these studies used homology modeling to predict the pilus assembly and information about the number of monomers in each pilus assembly unit and their organization are still lacking. The central hypothesis of this proposal is aromatics in pili enable intermolecular electron delocalization due to pi-stacking that can give rise to metallic-like conductivity. By analyzing pili structure using infrared scattering-scanning near field optical microscope (IR s-SNOM) and combining with solution NMR, Focused Ion Beam (FIB and computational capabilities, this work will provide comprehensive understanding of the conduction mechanism from a structure-function perspective. The specific aims are: 1) With infrared scattering scanning near field optical microscope (IR s-SNOM), image the organization and density of pilin monomers and pH-induced conformational changes in a pilus filament. 2) With solution NMR, resolve pH-induced structural changes in the pilin monomer. 3) Using Focused Ion Beam (FIB), draw electrodes on single pili to measure their conductivity. 4) With computational modeling using the NWChem, simulate the effect of environment on the electronic properties of pili as a function of pH. The proposed work will gain the nanoscale insight into the structure of the pili, as the basis for understanding interspecies electrical communications. The improved understanding will be harnessed to accelerate bioenergy production and bioremediation using pili as well as for predictive modeling of carbon cycling in diverse environments to reach the central goals of DOE-BER to develop sustainable energy sources, regulate the contaminants in the subsurface and understand the effects of greenhouse gas emissions on biosphere. The proposed studies will provide design principles for engineering of electrical interactions among these communities by manipulating the amino acid composition of pili. Moreover, these studies will identify the forces that maintain the function of these communities in the face of environmental perturbation. Therefore, these studies will help to address the need "to incorporate process understanding of biogeochemical cycling into a scalable hierarchy of predictive capabilities" specified in EMSL's Science Themes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Continued development of abradable gas path seals

Major program objectives were the continued development of NiCrAlY feltmetal and honeycomb systems for knife edge seal applications in the 1144 to 1366 K temperature range, and to initiate abradable seal material evaluation for blade tip seal applications in the 1366 to 1589 K temperature range. Larger fiber size, higher density feltmetal showed greatly improved erosion resistance with a slight reduction in abradability compared to the baseline feltmetal. Pack aluminide coating of the honeycomb extended the oxidation resistance and slightly improved the abradability of this material. Evaluation through selected abradability, erosion and oxidation testing, and pertinent metallography led to selection of a plasma sprayed yttria stabilized zirconia (ZrO2)/CoCrAlY layered system as the system with the most potential to meet the 1589 K requirement for blade tip seals. This system demonstrated structural integrity, erosion resistance, and some degree of abradability.

Shiembob, L. T.↗
NASA NTRS2004

Programmable 2-D Addressable Cryogenic Aperture Masks

We are developing a two-dimensional array of square microshutters (programmable aperture mask) for a multi-object spectrometer for the James Webb Space Telescope (JWST). This device will provide random access selection of the areas in the field to be studied. The device is in essence a close packed array of square slits, each of which can be opened independently to select areas of the sky for detailed study.The device is produced using a 100-micron thick silicon wafer as a substrate with 0.5-micron thick silicon nitride shutters on top of it. Silicon nitride has been selected as the blade and flexure material because its stiffness allows thinner and lighter structures than single crystal Si, the chief alternative, and because of its ease of manufacture. The 100 micron silicon wafer is backetched in a high aspect ratio Deep Reactive Ion Etching (Deep RIE) to leave only a support grid for the shutters and the address electronics. The shutter actuation is done magnetically whereas addressing is electrostatic. 128x128 format microshutter arrays have been produced. Their operation has been demostarted on 32x32 subarrays. Good reliability of the fabrication process and good quality of the microshutters has been achieved. The mechanical behavior and optical performance of the fabricated arrays at cryogenic temperature are being studied.

Kutyrev, A. S.↗
DOE OSTI2016

Computer Aided Battery Engineering Consortium

A multi-national lab collaborative team was assembled that includes experts from academia and industry to enhance recently developed Computer-Aided Battery Engineering for Electric Drive Vehicles (CAEBAT)-II battery crush modeling tools and to develop microstructure models for electrode design - both computationally efficient. Task 1. The new Multi-Scale Multi-Domain model framework (GH-MSMD) provides 100x to 1,000x computation speed-up in battery electrochemical/thermal simulation while retaining modularity of particles and electrode-, cell-, and pack-level domains. The increased speed enables direct use of the full model in parameter identification. Task 2. Mechanical-electrochemical-thermal (MECT) models for mechanical abuse simulation were simultaneously coupled, enabling simultaneous modeling of electrochemical reactions during the short circuit, when necessary. The interactions between mechanical failure and battery cell performance were studied, and the flexibility of the model for various batteries structures and loading conditions was improved. Model validation is ongoing to compare with test data from Sandia National Laboratories. The ABDT tool was established in ANSYS. Task 3. Microstructural modeling was conducted to enhance next-generation electrode designs. This 3- year project will validate models for a variety of electrodes, complementing Advanced Battery Research programs. Prototype tools have been developed for electrochemical simulation and geometric reconstruction.

25 ENERGY STORAGE↗
DOE OSTI2013

Extended Sleeve Products Allow Control and Monitoring of Process Fluid Flows Inside Shielding, Behind Walls and Beneath Floors - 13041

Throughout power generation, delivery and waste remediation, the ability to control process streams in difficult or impossible locations becomes increasingly necessary as the complexity of processes increases. Example applications include radioactive environments, inside concrete installations, buried in dirt, or inside a shielded or insulated pipe. In these situations, it is necessary to implement innovative solutions to tackle such issues as valve maintenance, valve control from remote locations, equipment cleaning in hazardous environments, and flow stream analysis. The Extended Sleeve family of products provides a scalable solution to tackle some of the most challenging applications in hazardous environments which require flow stream control and monitoring. The Extended Sleeve family of products is defined in three groups: Extended Sleeve (ESV), Extended Bonnet (EBV) and Instrument Enclosure (IE). Each of the products provides a variation on the same requirements: to provide access to the internals of a valve, or to monitor the fluid passing through the pipeline through shielding around the process pipe. The shielding can be as simple as a grout filled pipe covering a process pipe or as complex as a concrete deck protecting a room in which the valves and pipes pass through at varying elevations. Extended Sleeves are available between roughly 30 inches and 18 feet of distance between the pipeline centerline and the top of the surface to which it mounts. The Extended Sleeve provides features such as ± 1.5 inches of adjustment between the pipeline and deck location, internal flush capabilities, automatic alignment of the internal components during assembly and integrated actuator mounting pads. The Extended Bonnet is a shorter fixed height version of the Extended Sleeve which has a removable deck flange to facilitate installation through walls, and is delivered fully assembled. The Instrument Enclosure utilizes many of the same components as an Extended Sleeve, yet allows the installation of process monitoring instruments, such as a turbidity meter to be placed in the flow stream. The basis of the design is a valve body, which, rather than having a directly mounted bonnet has lengths of concentric pipe added, which move the bonnet away from the valve body. The pipe is conceptually similar to an oil field well, with the various strings of casing, and tubing installed. Each concentric pipe provides a required function, such as the outermost pipes, the valve sleeve and penetration sleeve, which provide structural support to the deck flange. For plug valve based designs, the next inner pipe provides compression on the environmental seals at the top of the body to bonnet joint, followed by the innermost pipe which provides rotation of the plug, in the same manner as an extended stem. Ball valve ESVs have an additional pipe to provide compressive loading on the stem packing. Due to the availability of standard pipe grades and weights, the product can be configured to fit a wide array of valve sizes, and application lengths, with current designs as short as seven inches and as tall as 18 feet. Central to the design is the requirement for no special tools or downhole tools to remove parts or configure the product. Off the shelf wrenches, sockets or other hand tools are all that is required. Compared to other products historically available, this design offers a lightweight option, which, while not as rigidly stiff, can deflect compliantly under extreme seismic loading, rather than break. Application conditions vary widely, as the base product is 316 and 304 stainless steel, but utilizes 17-4PH, and other allows as needed based on the temperature range and mechanical requirements. Existing designs are installed in applications as hot as 1400 deg. F, at low pressure, and separately in highly radioactive environments. The selection of plug versus ball valve, metal versus soft seats, and the material of the seals and seats is all dependent on the application requirements. The design of the Extended Sleeve family of products provides a platform which solves a variety of accessibility problems associated with controlling process flow streams in remote, hard to reach locations in harsh environments. Installation of the equipment described has shown to allow access to flow streams that otherwise would require exceptional means to access and control. The Extended Sleeve family of products provides a scalable solution to both control and monitor process fluid flow through shielding, walls or floors when direct connection is advantageous. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Magnet Design Considerations for Fusion Nuclear Science Facility

The Fusion Nuclear Science Facility (FNSF) is a nuclear confinement facility that provides a fusion environment with components of the reactor integrated together to bridge the technical gaps of burning plasma and nuclear science between the International Thermonuclear Experimental Reactor (ITER) and the demonstration power plant (DEMO). Compared with ITER, the FNSF is smaller in size but generates much higher magnetic field, i.e., 30 times higher neutron fluence with three orders of magnitude longer plasma operation at higher operating temperatures for structures surrounding the plasma. Input parameters to the magnet design from system code analysis include magnetic field of 7.5 T at the plasma center with a plasma major radius of 4.8 m and a minor radius of 1.2 m and a peak field of 15.5 T on the toroidal field (TF) coils for the FNSF. Both low-temperature superconductors (LTS) and high-temperature superconductors (HTS) are considered for the FNSF magnet design based on the state-of-the-art fusion magnet technology. The higher magnetic field can be achieved by using the high-performance ternary restacked-rod process Nb3Sn strands for TF magnets. The circular cable-in-conduit conductor (CICC) design similar to ITER magnets and a high-aspect-ratio rectangular CICC design are evaluated for FNSF magnets, but low-activation-jacket materials may need to be selected. The conductor design concept and TF coil winding pack composition and dimension based on the horizontal maintenance schemes are discussed. Neutron radiation limits for the LTS and HTS superconductors and electrical insulation materials are also reviewed based on the available materials previously tested. The material radiation limits for FNSF magnets are defined as part of the conceptual design studies for FNSF magnets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Isotope Effects on the Crystallization Kinetics of Selectively Deuterated Poly(ε-Caprolactone)

Deuterium labeling of semi-crystalline polymers can dramatically affect their crystallization behaviors. However, the influence of different labeled positions in a partially deuterated polymer on its crystallization is still far from understood. Here, we synthesized a series of selectively deuterated poly(ε-caprolactones) (PCLs) through ring-opening polymerization of ε-caprolactone with controlled deuteration sites, including fully protiated (D0), fully deuterated (D10), tetra deuteration at the 3- and 7- caprolactone ring positions (D4) and hexa deuteration at the 4-, 5-, and 6- caprolactone ring positions (D6). All the PCLs showed a similar lamellar structure and parameters. Differential scanning calorimetry (DSC) analysis revealed that the equilibrium melting temperature $T^{0}_{m}$, melting temperature T m , crystallization temperature T c , and crystallization kinetics changed systemically with the deuterium content except for D4, which indicates that the presence of—CD 2 —moieties on either side of ester group in the polymer chain combined with isotopic inhomogeneity could influence the chain packing. The nonmonotonic trend of T m as a function of deuterium content could be attributed to the difference in a hydrogen-bond like intermolecular interaction between different PCLs. Partially deuterated PCLs (D4 and D6) showed an Avrami index near 2. After analyzing the parameters at the same supercooling temperature Δ T c , the existence of two crystallization regimes of PCLs were detected.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sensitivity of the strength and toughness of concrete to the properties of the interfacial transition zone

We report Civil infrastructure is made primarily of concrete structures or components and therefore understanding durability and fracture behavior of concrete is of utmost importance. Concrete contains an interfacial transition zone (ITZ), a porous region surrounding the aggregates, that is often considered to be the weakest region in the concrete. The ITZ is poorly characterized and property estimates for the ITZ differ considerably. In this simulation study, representative concrete mesostructures are produced by packing coarse aggregates with realistic geometries into a mortar matrix. A meshless numerical method, peridynamics, is utilized to simulate the mechanical response including fracture under uniaxial compression and tension. The sensitivity of the stiffness and fracture toughness of the samples to the ITZ properties is computed, showing strong relationships between the ITZ properties and the effective modulus and effective yield strength of the concrete. These results provides insight into the influence of the poorly characterized ITZ on the stiffness and strength of concrete. This work showcases the applicability of peridynamics to concrete systems, matching experimental strength and modulus values. Additionally, relationships between the ITZ’s mechanical properties and the overall concrete strength and stiffness are presented to enable future design decisions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structure of the near-surface layer of NiTi on the meso- and microscale levels after ion-beam surface treatment

Using the EBSD, SEM and TEM methods, the structure of surface layer of polycrystalline NiTi alloy samples was examined after the modification of material surface by the pulsed action of mean-energy silicon ion beam. It was found that the ion beam treatment would cause grain fragmentation of the near-surface layer to a depth 5÷50 μm; a higher extent of fragmentation was observed in grains whose close-packed planes were oriented approximately in the same direction as the ion beam was. The effect of high-intensity ion beam treatment on the anisotropic behavior of polycrystalline NiTi alloy and the mechanisms involved were also examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Polycyclic aromatic hydrocarbons (PAH) formation from the pyrolysis of different municipal solid waste fractions

Highlights: • PAH from pyrolysis of 9 MSW fractions was investigated. • Pyrolysis of plastics released more PAH than that of biomass. • Naphthalene was the most abundant PAH in the tar. • The mechanism of PAH release from biomass and plastics was proposed. - Abstract: The formation of 2–4 ring polycyclic aromatic hydrocarbons (PAH) from the pyrolysis of nine different municipal solid waste fractions (xylan, cellulose, lignin, pectin, starch, polyethylene (PE), polystyrene (PS), polyvinyl chloride (PVC), and polyethylene terephthalate (PET)) were investigated in a fixed bed furnace at 800 °C. The mass distribution of pyrolysis was also reported. The results showed that PS generated the most total PAH, followed by PVC, PET, and lignin. More PAH were detected from the pyrolysis of plastics than the pyrolysis of biomass. In the biomass group, lignin generated more PAH than others. Naphthalene was the most abundant PAH, and the amount of 1-methynaphthalene and 2-methynaphthalene was also notable. Phenanthrene and fluorene were the most abundant 3-ring PAH, while benzo[a]anthracene and chrysene were notable in the tar of PS, PVC, and PET. 2-ring PAH dominated all tar samples, and varied from 40 wt.% to 70 wt.%. For PS, PET and lignin, PAH may be generated directly from the aromatic structure of the feedstock.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Evaluating Cryo–TEM Reconstruction Accuracy of Self–Assembled Polymer Nanostructures

Cryogenic transmission electron microscopy (cryo–TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA–reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo–TEM 3D reconstructions of self–assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. In conclusion, these findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dielectric and mechanical investigations on the hydrophilicity and hydrophobicity of polyethylene oxide modified on a silicon surface

Here, polyethylene oxide (PEO) has been widely used in biomedical fields. The antibiofouling property of the PEO-modified surface has been extensively investigated but is far from being fully understood. A series of PEOs with narrowly distributed molecular weight (M w ), synthesized with the technique of high vacuum anionic polymerization, have been successfully grafted onto the surface of silicon wafers. The power-law relationship between the thickness of the monolayer versus the M w of the grafted PEO shows a scaling of 0.3, indicating compact condensing of the chains. The static contact angles show higher hydrophobicity for the layer of PEO with higher M w , which can be attributed to the closely packed conformation of the chains with high density. The frequency shift of the contact resonance indicates that the Young’s modulus decreases and the loss factor increases with the increase in the M w of PEO and the thickness of the PEO layers. Dielectric spectroscopy of bare or PEO-grafted wafers in the aqueous solutions reveals an interfacial polarization, which results from compositional and structural changes in the interface layer and depends on temperatures and salt concentrations. At a given grafting density, the PEO chains are swollen in pure water, demonstrating hydrophilic behavior, whereas they collapse in salt solutions, showing hydrophobic characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Aquanitrilotris(methylenephosphonato)dirubidium [Rb{sub 2}(H{sub 2}O){μ"1"2-NH(CH_2PO_3H)_3}]: Synthesis and structure

Aquanitrilotris(methylenephosphonato)dirubidium is a 3D coordination polymer with a layer structure. Space group P1̄, Z = 2; a = 8.0380(3) Å, b = 9.0522(4) Å, and c = 10.7837(4) Å; α = 113.252(4)°, β = 105.391(3)°, and γ = 96.182(3)°. Rb atoms populate two symmetrically inequivalent positions with c.n. = 8 and 10; significant difference in O–Rb–O angles in the coordination polyhedra is indicative of the ionic type of Rb–O bonds. In the crystal packing, molecules are connected by not only coordination bonds but hydrogen bonds as well.

36 MATERIALS SCIENCE↗