Chalcogenide-based inorganic sodium solid electrolytes

2021 ◽  
Author(s):  
Huanhuan Jia ◽  
Linfeng Peng ◽  
Chuang Yu ◽  
Li Dong ◽  
Shijie Cheng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Electrolytes ◽  
Structural Characteristics ◽  
Electrochemical Stability ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Synthetic Routes

Chalcogenide-based ISSEs are summarized in view of the crystal structure. Structural characteristics, structure–property relationships, synthetic routes as well as chemical/electrochemical stability are systematically discussed in the review.

scholarly journals 1,3-Diketone Calix[4]arene Derivatives—A New Type of Versatile Ligands for Metal Complexes and Nanoparticles

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1214
Author(s):  
Sergey N. Podyachev ◽  
Rustem R. Zairov ◽  
Asiya R. Mustafina
Keyword(s):  
Structural Diversity ◽  
Building Blocks ◽  
Structural Features ◽  
Structure Property ◽  
One Pot ◽  
Arene Ligands ◽  
Structure Property Relationships ◽  
New Type ◽  
Synthetic Routes ◽  
Magnetic Resonance Imaging Mri

The present review is aimed at highlighting outlooks for cyclophanic 1,3-diketones as a new type of versatile ligands and building blocks of the nanomaterial for sensing and bioimaging. Thus, the main synthetic routes for achieving the structural diversity of cyclophanic 1,3-diketones are discussed. The structural diversity is demonstrated by variation of both cyclophanic backbones (calix[4]arene, calix[4]resorcinarene and thiacalix[4]arene) and embedding of different substituents onto lower or upper macrocyclic rims. The structural features of the cyclophanic 1,3-diketones are correlated with their ability to form lanthanide complexes exhibiting both lanthanide-centered luminescence and magnetic relaxivity parameters convenient for contrast effect in magnetic resonance imaging (MRI). The revealed structure–property relationships and the applicability of facile one-pot transformation of the complexes to hydrophilic nanoparticles demonstrates the advantages of 1,3-diketone calix[4]arene ligands and their complexes in developing of nanomaterials for sensing and bioimaging.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

Structure–property relationships in fluorite-type Bi2O3–Yb2O3–PbO solid-electrolyte materials

2014 ◽  
Vol 29 (S1) ◽  
pp. S73-S77
Author(s):  
Nathan A. S. Webster ◽  
Chris D. Ling ◽  
Frank J. Lincoln
Keyword(s):  
Solid Oxide Fuel Cells ◽  
Long Range ◽  
Solid Electrolytes ◽  
Cation Ordering ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Vacancy Ordering ◽  
Fluorite Type ◽  
Type Orthorhombic ◽  
Oxide Ion

New quenched-in face-centred cubic fluorite-type materials were synthesised in the Bi2O3–Yb2O3–PbO system. After annealing in air at 500 °C for up to 200 h, each material underwent a conductivity-lowering structural transformation, thus making them unsuitable for use as solid electrolytes in solid-oxide fuel cells. For example, (BiO1.5)0.80(YbO1.5)0.17(PbO)0.03 underwent a fluorite- to Bi17Yb7O36-type orthorhombic transformation, indicative of long-range cation ordering, and (BiO1.5)0.80(YbO1.5)0.11(PbO)0.09 underwent a fluorite- to β-Bi2O3-type tetragonal transformation, indicative of long-range 〈001〉 oxide-ion vacancy ordering.

Polyetherimides—synthesis and structure-property relationships

1993 ◽  
Vol 5 (1) ◽  
pp. 37-45 ◽  
Author(s):  
Martin Davies ◽  
John N Hay ◽  
Barry Woodfine
Keyword(s):  
Molecular Weight ◽  
Glass Transition ◽  
Thermal Properties ◽  
Structure Property ◽  
Polymer Molecular Weight ◽  
Chain Flexibility ◽  
Structure Property Relationships ◽  
Polymer Properties ◽  
Synthetic Routes ◽  
Rotational Freedom

Polyetherimides have been synthesized by two complementary routes starting from 4-halophthalic anhydride. A range of polymers has been prepared by varying the structure of the diamines and bisphenols employed in the syntheses. These polymers have been characterized by their m spectra, molecular weight and thermal properties. The applicability and limitations of the synthetic routes are discussed. Structure-property (glass transition temperature, Tg relationships are elucidated and discused in terms of the structural fragments in the polymer chain. Chain flexibility, rotational freedom and inter-chain interactions are all important parameters affecting the polymer properties. The effect of polymer molecular weight on Tg is also discussed.

Efficiently mapping structure–property relationships of gas adsorption in porous materials: application to Xe adsorption

2017 ◽  
Vol 201 ◽  
pp. 221-232 ◽  
Author(s):  
A. R. Kaija ◽  
C. E. Wilmer
Keyword(s):  
Porous Materials ◽  
Void Fraction ◽  
Large Scale ◽  
Gas Adsorption ◽  
Structural Characteristics ◽  
Gas Storage ◽  
Computational Method ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Computational Screening

Designing better porous materials for gas storage or separations applications frequently leverages known structure–property relationships. Reliable structure–property relationships, however, only reveal themselves when adsorption data on many porous materials are aggregated and compared. Gathering enough data experimentally is prohibitively time consuming, and even approaches based on large-scale computer simulations face challenges. Brute force computational screening approaches that do not efficiently sample the space of porous materials may be ineffective when the number of possible materials is too large. Here we describe a general and efficient computational method for mapping structure–property spaces of porous materials that can be useful for adsorption related applications. We describe an algorithm that generates random porous “pseudomaterials”, for which we calculate structural characteristics (e.g., surface area, pore size and void fraction) and also gas adsorption properties via molecular simulations. Here we chose to focus on void fraction and Xe adsorption at 1 bar, 5 bar, and 10 bar. The algorithm then identifies pseudomaterials with rare combinations of void fraction and Xe adsorption and mutates them to generate new pseudomaterials, thereby selectively adding data only to those parts of the structure–property map that are the least explored. Use of this method can help guide the design of new porous materials for gas storage and separations applications in the future.

Structure–property relationships of molecular shape and orientation with compression and expansion of xylitol

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Fatemeh Safari ◽  
Andrzej Katrusiak
Keyword(s):  
Crystal Structure ◽  
Molecular Conformation ◽  
Orthorhombic Phase ◽  
Molecular Shape ◽  
Structure Property ◽  
Uniform Compression ◽  
Structure Property Relationships ◽  
Compression And Expansion ◽  
Strain Relationship ◽  
The Stability

Easy crystallization distinguishes xylitol from other sugars, which usually condense into a syrup from aqueous solution. Although two polymorphs, i.e. metastable monoclinic and high-density orthorhombic, have been reported for xylitol, only the latter is in practical use. Under high pressure, the same orthorhombic phase has been obtained by both isothermal and isochoric recrystallization. The stability of the orthorhombic xylitol phase to 5.0 GPa has been correlated with a uniform compression of all hydrogen bonds and some flexibility of the molecular conformation, which cushion the pressure-induced local strains. The anisotropic compressibility of xylitol and its thermal expansion are consistent with the rule of inverse effects of pressure and temperature. This inverse strain relationship has been correlated with the dimensions and orientation of xylitol molecules in the crystal structure.

Probabilistic-topological theory of systems with discrete interactions: I. System representation by a hypergraph

1988 ◽  
Vol 66 (12) ◽  
pp. 1051-1060 ◽  
Author(s):  
Wlodzimierz Klonowski
Keyword(s):  
Structural Characteristics ◽  
Sol Gel ◽  
Membrane Receptors ◽  
Wormlike Micelles ◽  
Translational Symmetry ◽  
Structural Elements ◽  
A Posteriori ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Cellular Aggregates

The theory presented is applicable to any system with discrete interactions, i.e., one that lacks long-range crystal-like translational symmetry but is such that any of its structural elements interacts directly with only a finite (in most cases small) number of other elements, i.e., for materials such as cross-linked polymers, superpolymers (ferrofluids, wormlike micelles, colloidal necklaces), ceramics and glasses obtained by sol-gel processes, as well as for biophysical systems such as membrane receptors, cellular aggregates, neuronal branching patterns.The theory systematizes the information one needs to represent the system by a hypergraph, which then makes possible application of the so-called difference a posteriori (DAPOST) algorithm to calculate structural characteristics of the system and structure–property relationships. It is based on probabilistic and topological considerations; thus, it is applicable to systems far from thermodynamic equilibrium and to the analysis of spatiotemporal patterns.

Chemical Design and Structural Chemistry of Lwir Optical Materials

1990 ◽  
Vol 216 ◽  
Author(s):  
C.K. Lowe-Ma ◽  
D.O. Kipp ◽  
T.A. Vanderah
Keyword(s):  
Crystal Structure ◽  
Electronic Configuration ◽  
Structure Type ◽  
Optical Transparency ◽  
Structure Property ◽  
Long Wavelength ◽  
Structure Property Relationships ◽  
New Compounds ◽  
Long Wavelength Infrared

ABSTRACTSome applications for long-wavelength infrared (LWIR) windows require environmental durability and mechanical strength in addition to infrared optical transparency; i.e., the windows must simultaneously serve as optical and as structural ceramics. The requirement of optical transparency at long IR wavelengths eliminates from consideration all ceramics based on oxides and other light-anion compounds, making this a particularly difficult materials problem. The structure-property relationships and chemical rationale used to guide both the screening of known compounds and the synthesis of new compounds likely to possess the desired properties rely on factors such as atomic mass, electronic configuration, coordination number, and crystal structure type.Our research has included the directed synthesis and characterization of a number of ternary indium sulfides as well as ternary calcium yttrium sulfides. Ternary indium sulfides feature both tetrahedral and octahedral coordination of indium. The crystal structure of KInS2 and its relationship to structures observed in other systems such as AIn2S4, A = Ca,Sr,Ba, is described. The crystal structure of CaY2S4 along with studies of yttrium-doped CaS are also described. The AIn2S4 compounds are more fully described in references [1] and [2].

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