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My comments concern the errors in the crystallographic part of the commented paper. The diffraction patterns are erroneously analysed. The crystal structure was not presented in the commented paper. • Correction of erroneous analysis of diffraction patterns. • Comparison of unit cells relation to the content of Ca dopant. • The crystal structure was not given in the commented paper. [ABSTRACT FROM AUTHOR]

My comments concern the significant errors in the crystallographic part of the commented paper. The diffraction patterns are erroneously analysed. It is supposed that the correct crystal structure is an Aurivillius phase Bi 5 Ti 3 FeO 15 with m = 4. [ABSTRACT FROM AUTHOR]

The document is a contents list for the journal CrystEngComm, which focuses on the design and understanding of solid-state and crystalline materials. It includes articles on topics such as the synthesis of metal and metal oxide nanoparticles, the structural basis of pharmaceutical solvate crystals, and the synthesis of multicomponent cocrystals and salts. The journal is published by The Royal Society of Chemistry, a leading chemistry community. The document also provides information on other papers and research topics covered in the journal. [Extracted from the article]

In geometric crystallography, there are 32 well-known point crystallographic groups, or A. V. Gadolin's 32 crystal classes, which make up a complete list of symmetry groups of crystal shapes whose internal structure is subordinate to one of the 230 Fedorov groups existing in . In 2022, the author constructed two point crystal structures located in whose possible external shapes have the symmetry groups and , respectively. However, the internal structure of the crystal was not taken into account in the considerations of these groups. The central result of the author's 2022 paper is as follows: if a possible external shape of an ideal crystal has an ordinary rotation of non-crystallographic order , then either or and in this case the external shape is a right prism of finite height. But only after the paper was published did the author notice that the proof of this result was incomplete, although the result itself is correct. The present paper provides a complete proof of this result without relying on the 2022 text. [ABSTRACT FROM AUTHOR]

The text discusses the importance of mineralogy and crystallography in modern human life and highlights the significance of the International Year of Crystallography and the Year of Mineralogy. The third volume of the Special Issue "Mineralogical Crystallography" focuses on crystal chemistry and properties of minerals and their synthetic analogs, gemology, and crystal growth techniques and cultural heritage. The papers in this volume cover a range of topics, including the crystal chemistry of uranyl molybdate compounds, the discovery of the mercury sulphohalide mineral hanauerite, the crystal structures of synthetic analogs of transition metals, and the crystal structure of layered double-hydroxide quintinite. Other topics include the crystal structure of the sulfate mineral alunogen, the synthesis of pyrochlore minerals, the synthesis of novel analogs of the vesuvianite mineral, and the study of Jedi spinel and jade weathering rinds. The text also discusses the examination of painted stone carvings, the effect of ions on carbonate mineral phases, and the evaluation of cooling behavior in metamorphic rocks. The authors express their hope that this collection of papers will inspire readers to pursue their own research. [Extracted from the article]

This paper presents the influence of different precursors on the morphostructure of zinc oxide nanoparticles used for the impregnation of polystyrene (PES) filters. Zinc oxide nanoparticles were synthesized by a microwave and ultrasound-assisted hydrolytic method using different precursors (Zn(NO3)2-6H2O; ZnSO4-7H2O; and Zn(CH3COO)2-2H2O) and sodium hydroxide as a nucleophilic agent. The resulting powders were calcined at 550 °C for 2 hours. Using the Williamson-Hall method for XRD analysis, the crystalline structure of the zinc oxide nanoparticles was determined, with average sizes of 40 nm (ZnO_AZ_US_MAE), 35.6 nm (ZnO_SU_US_MAE) and 36.4 nm (ZnO_AC_US_MAE). Morphological analysis by SEM revealed different shapes (polyhedral and irregular plates) with sizes ranging from 47 nm to 127 nm for the powder obtained from the zinc nitrate precursor, 43 nm to 63 nm for the powder prepared from the zinc sulfate precursor, and sizes ranging from 42 nm to 89 nm for the zinc acetate precursor. ATR FTIR spectroscopy was used to confirm the presence of Zn-O bonds. In addition, BET analysis showed that among the three Ipowders synthesized using different precursors, ZnO_SU_US_MAE had the highest surface area with a value of 16.4381 ± 0.0146 m²/g and an average particle size of 63.4671 nm, which was confirmed by SEM analysis. [ABSTRACT FROM AUTHOR]

With density functional theory (DFT), it is possible to calculate the formation energy of charged point defects and in turn to predict a range of experimentally relevant quantities, such as defect concentrations, charge transition levels, or recombination rates. While prior efforts have led to marked improvements in the accuracy of such calculations, comparatively modest effort has been directed at quantifying their uncertainties. However, in the broader DFT research space, the development of Bayesian Error Estimation Functionals (BEEF) has enabled uncertainty quantification (UQ) for other properties. In this paper, we investigate the utility of BEEF as a tool for UQ of defect formation energies. We build a pipeline for propagating BEEF energies through a formation-energy calculation and test it on intrinsic defects in several materials systems spanning a variety of chemistries, bandgaps, and crystal structures, comparing to prior published results where available. We also assess the impact of aligning to a deep-level transition rather than to the VBM (valence band maximum). We observe negligible dependence of the estimated uncertainty upon a supercell size, though the relationship may be obfuscated by the fact that finite-size corrections cannot be computed separately for each member of the BEEF ensemble. Additionally, we find an increase in estimated uncertainty with respect to the absolute charge of a defect and the relaxation around the defect site without deep-level alignment, but this trend is absent when the alignment is applied. While further investigation is warranted, our results suggest that BEEF could be a useful method for UQ in defect calculations. [ABSTRACT FROM AUTHOR]

The paper reports on the synthesis, crystal structure, thermal and magnetic properties of spin crossover (SCO) salts containing the [Fe(bpp)2]2+ cation (bpp = 2,6-bis(pyrazol-3-yl)pyridine) and different rigid polycarboxylate anions, such as anthracene-9,10-dicarboxylate (ADC), benzene-1,3,5-tricarboxylate (BTC) and biphenyl-4,4′-dicarboxylate (BPDC). Compound [Fe(bpp)2](ADC)·9H2O (1) shows a porous hydrogen-bonded structure with water molecules sitting in the channels. It contains low-spin (LS) Fe2+ cations that undergo crossover to the high-spin (HS) state upon dehydration. Anhydrous 1 remains HS on cooling at low temperatures. A similar magnetic behaviour is obtained for the partially protonated BTC salt [Fe(bpp)2](HBTC)·5H2O (2), showing a spin change concomitant with dehydration to a HS phase that undergoes gradual and partial SCO on cooling, affecting 25% of the Fe2+ cations. Instead, the BPDC salt [Fe(bpp)2](BPDC)·5H2O (3) has a ground HS state in its fully hydrated form. [ABSTRACT FROM AUTHOR]

Radical-cation salts of formula β?-(BEDT-TTF)4[(H3O)Fe(C2O4)3]·guest have produced a large number of superconductors and provided a route to introduce magnetism and chirality into the same multifunctional material. A relationship has been found in these salts between the length of the b axis and the superconducting Tc. Increasing the b axis length by introducing larger guest molecules, such as benzonitrile and nitrobenzene, gives the highest superconducting Tcs in this family of salts. Smaller guests such as pyridine show no superconducting transition, whilst asymmetrical guests which are larger than nitrobenzene have given a different bilayered structure. Other potential guest molecules have been limited by their ability to be used as the solvent in which the crystals are grown via electrocrystallisation. This paper reports a method which introduces guest molecules into the crystal which are a solid or liquid additive within the crystal-growing solvent 1,2,4-trichlorobenzene:ethanol. We present the crystal structures of five new BEDT-TTF radical-cation salts with tris(oxalato)ferrate anions using guest molecules toluene, phenol, benzaldehyde, 4-bromobenzaldehyde, and kojic acid. [ABSTRACT FROM AUTHOR]

We previously reported that Zr substitution improves the chemical stability of Ba3Y4O9 and nominally 20 mol% Zr-substituted Ba3Y4O9 is an oxide-ion conductor at intermediate temperatures (500–700 °C). However, the influence of Zr substitution on the structural properties of Ba3Y4O9 was poorly understood. This paper aims to comprehensively understand the crystal structure of Ba3Y4O9 with Zr substitution by powder X-ray diffraction (XRD), extended X-ray absorption fine structure (EXAFS) measurements, and first-principles calculations. From the results, firstly we found that the hexagonal unit cell of Ba3Y4O9 reported in the database should be revised as doubled along the c-axis in terms of the periodicity of oxide-ion positions. The revised unit cell of Ba3Y4O9 consists of 18 layers of BaO3 and 24 layers of Y which periodically stack along the c-axis. In this work, we focused on the cationic lattice and noticed that the periodical stacking of Ba and Y layers comprises a similar sequence to that in the body-centered cubic (BCC) structure. There are two regions in the Ba3Y4O9 structure: one is a hetero-stacking region of Ba and Y layers (Ba–Y–Ba–Y–Ba) and the other is a homo-stacking region (Ba–Y–Y–Ba). It is noteworthy that the former region is similar to a cubic perovskite. In Zr-substituted Ba3Y4O9, Zr ions preferentially substitute for Y ions in the hetero-stacking region, and therefore the local environment of Zr ions in Ba3Y4O9 is quite similar to that in BaZrO3. Besides, the Zr substitution for Y in Ba3Y4O9 increases the fraction of the cubic-perovskite-like region in the stacking sequences. The structural change in the long-range order strongly affects the other material properties such as chemical stability and the ionic-conduction mechanism. Our adopted description of perovskite-related compounds based on the stacking sequence of the BCC structure should help in understanding the complex structure and developing new perovskite-related materials. [ABSTRACT FROM AUTHOR]

Viologen is capable of generating radicals in response to an applied stimulus, giving it an abundance of stimuli responsive properties. However, the radical state of viologen is often unstable, which hinders further studies on the radical properties of viologen. In this paper, the salicylhydrazide group was chosen as a donor group to bond with mono-substituted bipyridyl groups to obtain three novel D–A type viologen compounds. The compounds were harvested and characterized by X-ray single crystal diffraction, optical spectroscopy, EPR and DFT calculation, etc. The results show that compounds 1–3 adopt certain free radical states at room temperature under ambient light, which may be attributed to the electron-donating properties of the salicylhydrazide group and the degree of system conjugation. In addition, compound 1 has a hydrochromic property and compounds 2 and 3 have photocurrent effects under UV radiation. [ABSTRACT FROM AUTHOR]

The evolution of photovoltaic cells is intrinsically linked to advancements in the materials from which they are fabricated. This review paper provides an in-depth analysis of the latest developments in silicon-based, organic, and perovskite solar cells, which are at the forefront of photovoltaic research. We scrutinize the unique characteristics, advantages, and limitations of each material class, emphasizing their contributions to efficiency, stability, and commercial viability. Silicon-based cells are explored for their enduring relevance and recent innovations in crystalline structures. Organic photovoltaic cells are examined for their flexibility and potential for low-cost production, while perovskites are highlighted for their remarkable efficiency gains and ease of fabrication. The paper also addresses the challenges of material stability, scalability, and environmental impact, offering a balanced perspective on the current state and future potential of these material technologies. [ABSTRACT FROM AUTHOR]

Covalent Organic Frameworks (COFs) represents a class of remarkable porous materials composed of organic building blocks that are covalently linked in a periodic manner to form crystalline structures. High surface area, high porosity, tunable pore size, and high stability are their exceptional properties, which make them attractive candidates for various applications in the fields of catalysis, energy storage devices, biomedical applications, gas separation and storage applications. In fact, the great interest shown in COFs gave us a stimulus to review the output of the recent substantial efforts in this area. Meanwhile, the development of portable and sophisticated systems based on these particles is believed to create deeper insights for the scientists to embark on new investigations to pave the way for discovering new fundamental characteristics of COFs, modifications. Furthermore, the effect of modifications/fractionalizations on the performance of COFs will be thoroughly explained and challenging problems are mentioned. Moreover, the paper covers an inclusive collection of referenced recent research articles, providing readers with a comprehensive understanding of the subject matter and an extensive bibliography for further exploration. Through this comprehensive overview, the paper alleviates the noteworthy contributions of COFs in driving innovation and progress in a range of key scientific disciplines. [ABSTRACT FROM AUTHOR]

The synthesis of multicomponent cocrystals and salts (MCCS) is an active and contemporary theme in the crystal engineering of pharmaceutical crystal forms. The self-assembly process of multiple molecular components to an ordered and organized crystalline structure becomes increasingly difficult and complex as more than two molecules are present, e.g., ternary, quaternary, and higher-order cocrystals (HOC). One of the most frequent synthetic pathways to promote the self-assembly is mechanochemistry, assisted by a small amount of solvent added. Herein we report a comparative study of two mechanochemical routes on a series of ternary drug systems, halogen bonded ternary cocrystals and quaternary molecular cocrystals: (1) the sequential addition of components in different orders, referred to as the M1 method. The nth component is added to the pre-formed adduct of n − 1 remaining components. (2) The addition of all the components (n) in a single step, referred to as the M2 method. In both methods solvent drop grinding (SDG) or liquid-assisted grinding (LAG) manual operation were used. An excellent match of the experimental PXRD pattern from M1 and M2 procedures with that of the calculated PXRD pattern calculated from single-crystal X-ray diffraction (SC-XRD) data was noted for a majority of the systems tested. The role of crystal seeds/nuclei in forming the multicomponent crystalline products was established under optimal conditions in a single-step synthetic protocol. Concurring positive results on quaternary systems validate the applicability of this method to HOCs. When in a few cases complete transformation to the ternary or quaternary phase was not observed after manual grinding, in such systems ball-mill grinding (BMG) proved to complete the cocrystallization. A simple, efficient and scalable grinding method for MCCS is reported which can be extended to higher-order multicomponent cocrystals. [ABSTRACT FROM AUTHOR]

Copyright of Chinese Journal of High Pressure Physics is the property of Chinese Journal of High Pressure Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this paper, Fe-3%Si ultra-thin ribbons prepared by the planar flow casting (PFC) technique were subjected to temper rolling and annealing treatments. The microstructure and texture evolution during this process were examined through experimental measurements coupled with crystal plasticity finite element (CPFE) simulation to assess the feasibility of preparing ultra-thin non-oriented silicon steel using PFC ribbons. The results indicate that the PFC ribbons exhibit a significant columnar crystal structure, and {001}-oriented grains comprise over 30%. After being annealed, the grains with different orientations grew uniformly, the texture components were basically unchanged, and the {001} texture was well preserved. When annealing was carried out after temper rolling with a reduction rate of 7%, uneven grain growth was observed, and the growth tendency of the {001} grains, especially, surpassed that of the {111} grains, with an elevated temperature which peaked at 950 °C, where the proportion of {001} grains was maximal. When being annealed after temper rolling to 15%, grains of other orientations showed significant growth at each temperature, while the {001} grains did not show an obvious growth advantage. Utilizing the CPFE, the deformation-stored energy distribution of each characteristic-oriented grain was simulated, and it was shown that compared to the 15% rolling reduction rate, the deformation-stored energy accumulation of {001}-oriented grains after being rolled to 7% reduction was significantly lower than that of {111}-oriented grains. It suggests that the larger stored energy difference makes {001} grains show a stronger growth advantage based on the SIBM mechanism during annealing, after being rolled with a reduction rate of 7%. Overall, for the synergistic optimization of microstructure and texture, rolling with a 7% reduction rate followed by annealing at 950 °C in a hydrogen atmosphere is most advantageous. [ABSTRACT FROM AUTHOR]

The given text appears to be a scientific article or research paper that provides detailed information on the crystal structures of various mixed-valence gold compounds. The compounds contain gold(I) and gold(III) atoms, as well as different ligands such as sulfur, phosphorus, and selenium. The text discusses the structures, compositions, and supramolecular features of the compounds, including bond lengths, angles, and interionic contacts. It also provides information on the synthesis and characterization of the compounds, as well as their crystallographic data and refinement details. Overall, the text is a valuable resource for researchers studying the properties and structures of gold compounds. [Extracted from the article]

Copyright of Precious Metals / Guijinshu is the property of Precious Metals Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

High-entropy ceramics have emerged as a research hotspot in the field of ceramics due to their single-crystal structure and excellent physicochemical properties. In this paper, an innovative approach is adopted to synthesize high-entropy nitride ceramics (TiVCrNbZr1-x)Ny. To achieve this, the non-stoichiometric compound TiN0.3 was introduced as a sintering additive and the Spark Plasma Sintering (SPS) technique was employed. By adding TiN0.3, successfully preparing high-entropy nitride ceramics at 1500°C, which introduces vacancy defects that provide additional space for the diffusion and migration of atoms, allowing for more efficient migration and diffusion within the crystal structure, thereby accelerating the sintering process. The (TiVCrNbZr1-x)Ny- xZrO2 samples achieved outstanding mechanical properties when sintered at 1700°C, owing to the mechanisms of solid solution strengthening and second-phase diffusion toughening. Specifically, the samples exhibited a hardness of 25.42 ± 1.58 GPa, a flexural strength of 888 ± 32 MPa, and a fracture toughness of 6.23 ± 0.27 MPa·m1/2. This innovative sintering route provides an efficient method for preparing high-entropy nitride ceramics at relatively low temperatures without sacrificing quality. This approach not only enhances production efficiency but also expands the potential practical applications of these ceramics. [ABSTRACT FROM AUTHOR]

This paper reports the synthesis and structural characterization of a novel azide-bridged polymeric manganese (III) Schiff base complex, using 2-((allylimino)methyl)-6-ethoxyphenol as a ligand. The crystal structure of the synthesized compound, elucidated by single-crystal X-ray diffraction analysis, indicates that it crystallizes in the monoclinic space group P21/c. The complex is found to display an octahedral geometry in which the central manganese Mn(III) coordinates with two bidentate donor Schiff base ligands via oxygen and nitrogen atoms. In addition, the metallic centers are linked together to form a one-dimensional chain bridged by end-to-end azide ligands. To offer a more thorough characterization of the synthesized compound, the study incorporates experimental data from FT-IR, UV-Vis, and cyclic voltammetry, alongside computational results from Hirshfeld surface analysis and DFT calculations conducted for both the ligand and complex. The computational analyses provided valuable insights into the intrachain and interchain interactions within the crystal structure, clarified the conformational characteristics of the isolated ligand molecule, and aided in the interpretation of the experimental IR spectra. Furthermore, an assessment of the compound's drug-like properties was conducted using activity spectra for substances (PASS) predictions, revealing potential pharmacological activities. [ABSTRACT FROM AUTHOR]

Sucrose phosphorylase (SPase), a member of the glycoside hydrolase GH13 family, possesses the ability to catalyze the hydrolysis of sucrose to generate α-glucose-1-phosphate and can also glycosylate diverse substrates, showcasing a wide substrate specificity. This enzyme has found extensive utility in the fields of food, medicine, and cosmetics, and has garnered significant attention as a focal point of research in transglycosylation enzymes. Nevertheless, SPase encounters numerous obstacles in industrial settings, including low enzyme yield, inadequate thermal stability, mixed regioselectivity, and limited transglycosylation activity. In-depth exploration of efficient expression strategies and molecular modifications based on the crystal structure and functional information of SPase is now a critical research priority. This paper systematically reviews the source microorganisms, crystal structure, and catalytic mechanism of SPase, summarizes diverse heterologous expression systems based on expression hosts and vectors, and examines the application and molecular modification progress of SPase in synthesizing typical glycosylated products. Additionally, it anticipates the broad application prospects of SPase in industrial production and related research fields, laying the groundwork for its engineering modification and industrial application. [ABSTRACT FROM AUTHOR]

In this paper, the crystal structure, optical and electronic properties of two related rubidium iodide halide perovskites RbSiI3 and RbGeI3 are investigated and discussed thoroughly. The calculations of these properties are performed using the generalized gradient approximation under Perdew–Burke–Ernzerhof functional (GGA–PBE). Also, the structural optimizations and accurate optoelectronic properties have been achieved by exploiting full-potential linearized augmented plane wave method (FP-LAPW). Analysis of optimization results exposed that the volume per unit cell and lattice parameter (a0 = 5.8348 Å (RbSiI3)) and (a0 = 5.9631 Å (RbGeI3)) are closely in agreement with the previous results. In addition, the calculated values of tolerance factor (TF ≈ 1.0) satisfy the creation criterion for perovskites, and the negative and small values of formation energy (ΔFE) confirm the chemical stability of studied compounds. The results of density of states and band structures reveal that RbSiI3 and RbGeI3 are nonmagnetic semiconductors having a proper direct energy gap (Eg) of 0.465 and 0.953 eV, respectively, along the M–M symmetry directions in the first Brillouin zone. The 2-D distributions of charge density confirm that the chemical bonding of Rb–I and Si/Ge–I bonds obey the covalent and ionic nature. Moreover, we have calculated and discussed the optoelectronic properties, real ε1(ω) and imaginary ε2(ω) functions, optical absorption α(ω), reflectivity R(ω) and refractivity n(ω). The results obtained in this study like structural stability, suitable Eg and highly accurate optical absorption α(ω) of visible light waves, indicate the possible exploitation of semiconductors RbSiI3 and RbGeI3 and make them candidate materials for optoelectronics, such as photovoltaic solar cells, photosensors, photodetectors and photodiodes devices. [ABSTRACT FROM AUTHOR]

Water dissolved in nominally anhydrous minerals (NAMs) can be transported to deep regions of the Earth through subducting slabs, thereby significantly influencing the physicochemical properties of deep-Earth materials and impacting dynamic processes in the deep Earth. Stishovite, a prominent mineral present in subducting slabs, remains stable at mantle pressures of 9–50 GPa and can incorporate various amounts of water (H + , OH - , and H 2 O) in its crystal structure. Consequently, stishovite can play a crucial role in transporting water into the deep Earth through subducting slabs. This paper provides a comprehensive review of the research process concerning water (hydrogen) solubility in stishovite. The key factors that govern water solubility in stishovite are summarized as temperature, pressure, water fugacity, and aluminum content. Combined with published results on the dependence of water solubility on the aforementioned parameters, this paper proposes a new equation to describe the solubility of water in Al-bearing stishovite. Calculation results based on this equation suggest that stishovite may effectively accommodate water released from processes such as hydrous mineral breakdown, which could ultimately contribute to the presence of a water-rich transition zone. [ABSTRACT FROM AUTHOR]

Heusler alloy is a ferromagnetic alloy based on the Heusler phase. It is an intermetallic alloy between metallic and non-metallic elements that can be non-ferromagnetic and has a BCC crystal structure. This paper presents the theory of thermodynamics and elastic deformation of full-Heusler A2BC alloy with BCC structure built on the basis of statistical moment method (SMM). The paper presents numerical results for the temperature and pressure dependence of the mean nearest neighbor distance between two atoms, the density, the volume, the thermal expansion coefficient, the isotherm and adiabatic compressibilities, the isothermal elastic modulus, the heat capacities at constant volume and pressure, Young's modulus, the bulk modulus, longitudinal and transverse wave velocities of alloys Co2TaGa and Co2VGa when using the coordination sphere method and the Mie–Lennard-Jones pair interaction potential. Some SMM calculation results agree well with available ab initio calculation results. [ABSTRACT FROM AUTHOR]

[Display omitted] Two novel luminescent MOFs, namely, {[Zn 2 (TCA)(BPPB)(DMA)(OH)]·2DMA} n (DZU-115) and [Zn(HTCA)(BPPB) 0.5 (DMA)] n (DZU-116), have been successfully synthesized. These MOFs were crafted using a combination of 4,4′,4″-tricarboxytriphenylamine (H 3 TCA) and 4,4′-(9,10-anthracenediyl)bis-pyridine (BPPB) as mixed ligands, with solvent modulation as the method of choice. Among them, DZU-115 stands out due to its captivating dual interpenetrating structure. This structure enables DZU-115 to exhibit a unique fluorescence response when stimulated by DMF, which can be visually observed as a change in fluorescence color on filter paper. Two new luminescent MOFs, namely, {[Zn 2 (TCA)(BPPB)(DMA)(OH)]·2DMA} n (DZU-115), [Zn(HTCA)(BPPB) 0.5 (DMA)] n (DZU-116. DZU, H 3 TCA, BPPB is short for Dezhou University, 4,4′,4″-tricarboxyltriphenylamine and 4,4′-(9,10-anthracenediyl)bis-Pyridine, respectively), were successfully synthesized by solvent adjustment and characterized by single crystal X-ray diffraction. DZU-115 shows a fascinating three dimensional (3D) framework derived from the interlocking of 2D coordination dual-layers, while DZU-116 displays a different 2D layer structure. Due to the interpenetrated structure of DZU-115 that is in favor of the formation of interaction between the host frameworks and DMF molecules, a luminescent color transition from yellow-green to light orange has been found in DZU-115 when exposing the MOF to DMF solvent. Moreover, the DZU-115-based filter paper was also prepared, which is capable of producing visual changes in fluorescent color to identify DMF vapor. Remarkably, the color variation is highly reversible and the light orange color could be further converted back into yellow-green by immersing the material in DMA solvent again. Such a reversible stimuli-response behavior with the apparent luminescence color change indicates the potential application of the MOF as a recognition platform for DMF molecules. This study provides valuable insight into optimizing the performance of MOF by tuning the framework structures, and offers a promising avenue for the development of vapor molecule recognition materials. [ABSTRACT FROM AUTHOR]

High voltage AC/DC cables require thicker insulation to ensure excellent insulation performance. Selecting the appropriate crosslinker to design the crosslink and crystalline structure of XLPE is key to the insulating properties. Although the crystallinity of XLPE has been extensively studied by using X-ray diffraction and differential scanning calorimeters, few researchers have designed in situ experiments to observe its structure. In this paper, we have created an in situ observational experiment to monitor the structural changes of XLPE insulation. XLPE formed by DTAP crosslinker produces lower gas byproducts, which can effectively reduce the degassing time and energy consumption. The test results and COMSOL simulations indicate that the XLPE formed by straight-chain alkane crosslinkers has better mechanical, thermal and electrical insulating properties than cyclic alkane crosslinkers. Our work is of great significance for selecting suitable crosslinker to control the structure of XLPE and determining the production conditions for high-voltage cables. [ABSTRACT FROM AUTHOR]

High content of asphaltenes and waxes leads to the high pour point and the poor flowability of heavy oil, which is adverse to its efficient development and its transportation in pipe. Understanding the interaction mechanism between asphaltene-wax is crucial to solve these problems, but it is still unclear. In this paper, molecular dynamics simulation was used to investigate the interaction between asphaltenewax and its effects on the crystallization behavior of waxes in heavy oil. Results show that molecules in pure wax are arranged in a paralleled geometry. But wax molecules in heavy oil, which are close to the surface of asphaltene aggregates, are bent and arranged irregularly. When the mass fraction of asphaltenes in asphaltene-wax system (ωasp) is 0-25 wt%, the attraction among wax molecules decreases and the bend degree of wax molecules increases with the increase of ωasp. The ωasp increases from 0 to 25 wt %, and the attraction between asphaltene-wax is stronger than that among waxes. This causes that the wax precipitation point changes from 353 to 333 K. While the ωasp increases to 50 wt%, wax molecules are more dispersed owing to the steric hindrance of asphaltene aggregates, and the interaction among wax molecules transforms from attraction to repulsion. It causes that the ordered crystal structure of waxes can't be formed at normal temperature. Simultaneously, the asphaltene, with the higher molecular weight or the more hetero atoms, has more obvious inhibition to the formation of wax crystals. Besides, resins also have an obvious inhibition on the wax crystal due to the formation of asphalteneresin aggregates with a larger radius. Our results reveal the interaction mechanism between asphaltene-wax, and provide useful guidelines for the development of heavy oil. [ABSTRACT FROM AUTHOR]

It is important to be able to predict the creep life of materials used in power plants. This paper illustrates the inadequacies of the Orr–Sherby–Dorn (OSD) creep model in achieving this aim for 2.25Cr–1Mo steel. This failure is explained in terms of non-constant model parameters—which in turn is the result of changing creep mechanisms. The paper introduces a semi-parametric estimation procedure for a variant of the OSD model (a structural coefficients version) that can be used to deal with such changing creep mechanisms while maintaining the structure of the model and consequently producing more reliable long-term predictions compared to the unmodified OSD model and the recently introduced LOESS technique. For 2.25Cr–1Mo steel, it was found that the model parameters varied in line with changing creep mechanisms, but in a modified way compared to that already suggested in the literature for this material. The models used suggested that with diminishing stress and increasing temperature, dislocation creep within the crystal structure morphs into grain boundary dislocation motion and finally Nabarro-Herring creep. [ABSTRACT FROM AUTHOR]

This review paper comprehensively analyzes recent advancements in optical fiber‐based biosensors, focusing on conventional fiber and photonic crystal structures. This paper overviews the significant applications of optical fiber biosensors, including bioimaging, quality analysis, food safety, and field environment monitoring, setting the stage for subsequent discussions. The primary objective of the review is to systematically evaluate recent literature concerning optical fiber‐based biosensors, emphasizing their sensitivities and resolutions. The second section explores integrating plasmonic materials such as graphene, TDMC, germanium, black phosphorus, and silicon within optical fiber biosensors, elucidating their roles in enhancing sensitivity and resolution in biosensing applications. A detailed examination of photonic crystal fibers (PCF) follows, categorizing them into internally and externally metal film‐coated biosensors, highlighting their distinct advantages and limitations. Comparative analyses in two tables delineate the performance and sensitivity of optical fiber‐based biosensors, mainly focusing on different coating strategies. The final section of the review discusses emerging trends and applications in optical fiber biosensing technologies, underscoring their potential to transform biomedical and environmental monitoring fields. By synthesizing recent developments and challenges, this review aims to offer researchers and practitioners a comprehensive understanding of optical fiber‐based biosensors, facilitating informed decision‐making and driving further advancements in the field. [ABSTRACT FROM AUTHOR]

This study presents the characterization of cross-linking parameters of a liquid crystalline epoxy monomer with an aromatic diamine as a curing agent. The mixture tested consisted of bis [4-(10,11-epoxyundecanoyloxy)benzoate] p-phenylene (LCEM) and 1,3-phenylenediamine (1,3-PDA). This paper focuses on the structural characterization of such systems using X-ray analysis. To investigate this, a comprehensive analysis was conducted using Differential Scanning Calorimetry (DSC) and Wide-Angle X-ray Scattering (WAXS). Through DSC analysis, the curing behavior and transition temperature of the liquid crystal epoxy system were established. To fully characterize the cross-linking of the system, a novel technique called DSC-TOPEM® was employed. The use of this technique enabled real-time monitoring of the curing process and provided precise information on the cross-linking energy, which resulted in the finding that the mixture was cross-linking faster than expected. WAXS analysis was performed to assess the structural changes formed during the cross-linking. The results of this analysis confirm that lower cross-linking temperatures of the mixture cause better ordering of mesogens than higher ones. [ABSTRACT FROM AUTHOR]

This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to provide a unified reference for high-pressure research, by compiling all available experimental information on elements at high pressure, and complementing it with the results of accurate evolutionary crystal structure prediction runs based on Density Functional Theory. Besides offering a much-needed reference, our work also serves as a benchmark of the accuracy of current ab-initio methods for crystal structure prediction. We find that, in 98% of the cases in which experimental information is available, ab-initio crystal structure prediction yields structures which either coincide or are degenerate in enthalpy to within 300 K with experimental ones. The main manuscript contains synthetic tables and figures, while the Crystallographic Information File (cif) for all structures can be downloaded from the related figshare online repository. [ABSTRACT FROM AUTHOR]

In this paper, we propose an approach based on parameter β, which equals the free volume in a unit cell normalized to the van der Waals volume of the molecules. The analysis was carried out within a cluster including two-component crystals [CF1 + CF2], in which one of the components remains constant (CF1) and the other varies (CF2). Linear correlation equations, such as β(CC) = C + D·β(CF2), linking the β(CC) parameter of the two-component crystals with the similar parameter β(CF2) of the single-component crystal for the strictly fixed temperatures were derived on the basis of the crystallographic experimental data. The coefficients of the correlation equations for different clusters were analyzed. A relationship was discovered between the correlation coefficient D and the HYBOT descriptor describing the donor and acceptor interactions with the other molecules. A graphic method was developed for analyzing the β(CC) parameter for the cocrystals belonging to the same cluster relative to the β parameter values of the individual compounds β(CF1) and β(CF2). The correlation equations derived in the study give an opportunity to evaluate the unit cell volume of a hypothetical cocrystal knowing only the crystal structure of a single-component crystal of one of the cocrystal components. [ABSTRACT FROM AUTHOR]

Ball milling, as a cost-effective and eco-friendly approach, has been popular in materials synthesis to solve problems involving toxic reagents, high temperatures, or high pressure, which has the potential for large-scale production. However, there are few reviews specifically concentrating on the latest progress in materials characteristics before and after ball milling as well as the adsorptive application for aqueous pollutants. Hence, this paper summarized the principle and classification of ball milling and reviewed the advances of mechanochemical materials in categories as well as their adsorption performance of organic and inorganic pollutants. Ball milling has the capacity to change materials' crystal structure, specific surface areas, pore volumes, and particle sizes and even promote grafting reactions to obtain functional groups to surfaces. This improved the adsorption amount, changed the equilibrium time, and strengthened the adsorption force for contaminants. Most studies showed that the Langmuir model and pseudo-second-order model fitted experimental data well. The regeneration methods include ball milling and thermal and solvent methods. The potential future developments in this field were also proposed. This work tries to review the latest advances in ball-milled materials and their application for pollutant adsorption and provides a comprehensive understanding of the physicochemical properties of materials before and after ball milling, as well as their effects on pollutants' adsorption behavior. This is conducive to laying a foundation for further research on water decontamination by ball-milled materials. [ABSTRACT FROM AUTHOR]

Detecting the crystal system of lithium-ion batteries is crucial for optimizing their performance and safety. Understanding the arrangement of atoms or ions within the battery's electrodes and electrolyte allows for improvements in energy density, cycling stability, and safety features. This knowledge also guides material design and fabrication techniques, driving advancements in battery technology for various applications. In this paper, a publicly available dataset was utilized to develop mathematical equations (MEs) using a genetic programming symbolic classifier (GPSC) to determine the type of crystal structure in Li-ion batteries with a high classification performance. The dataset consists of three different classes transformed into three binary classification datasets using a one-versus-rest approach. Since the target variable of each dataset variation is imbalanced, several oversampling techniques were employed to achieve balanced dataset variations. The GPSC was trained on these balanced dataset variations using a five-fold cross-validation (5FCV) process, and the optimal GPSC hyperparameter values were searched for using a random hyperparameter value search (RHVS) method. The goal was to find the optimal combination of GPSC hyperparameter values to achieve the highest classification performance. After obtaining MEs using the GPSC with the highest classification performance, they were combined and tested on initial binary classification dataset variations. Based on the conducted investigation, the ensemble of MEs could detect the crystal system of Li-ion batteries with a high classification accuracy (1.0). [ABSTRACT FROM AUTHOR]

In this paper, two new ternary layered MAX phase ceramics, Sc2GaC and Sc2InC, were successfully synthesized by spark plasma sintering. The crystal structures of two new compounds were determined by X‐ray diffraction. The lattice parameters were a = 3.3609(0) Å and c = 14.5849(9) Å for Sc2GaC, and a = 3.3453(6) Å and c = 15.2236(3) Å for Sc2InC, wherein the Sc atoms were located at (1/3, 2/3, 0.07330[Ga]/0.08268[In]), the A atoms were located at (1/3, 2/3, 3/4), and the C atoms were located at (0, 0, 0). Scanning electron microscopy images of two new MAX phase ceramics were also given in this paper, showing obvious layered characteristics. [ABSTRACT FROM AUTHOR]

In order to determine the suitability of packaging materials made of paper/cardboard and used in different public institutions in charge of Costa Rican documentary heritage, the measurement of the acidity (pH) of the materials was carried out, as well as the use of infrared spectroscopy to study the changes in the crystalline structure of paper cellulose molecules, which influence the oxidation and degradation of cellulose as a consequence of aging (Chiriu et al., 2018). Studying the materials used to package and store documents with historical/heritage value is of high importance since these are the ones that remain in direct contact with the cultural assets for years, even decades. In total, the measurement of the physicochemical properties was carried out in four different aging stages (0, 8, 15 and 28 days), in order to compare the results and establish the changes and degradations in the materials, this to determine which of the sampled materials are more suitable for packaging documentary heritage, both in the short and long term, and according to the parameters analyzed. [ABSTRACT FROM AUTHOR]

Sonodynamic therapy (SDT), utilizing ultrasound (US) as the trigger, has gained popularity recently as a therapeutic approach with significant potential for treating various diseases. Metal–organic frameworks (MOFs), characterized by structural flexibility, are prominently emerging in the SDT realm as an innovative type of sonosensitizer, offering functional tunability and biocompatibility. However, due to the inherent limitations of MOFs, such as low reactivity to reactive oxygen species and challenges posed by the complex tumor microenvironment, MOF-based sonosensitizers with singular functions are unable to demonstrate the desired therapeutic efficacy and may pose risks of toxicity, limiting their biological applications to superficial tissues. MOFs generally possess distinctive crystalline structures and properties, and their controlled coordination environments provide a flexible platform for exploring structure-effect relationships and guiding the design and development of MOF-based nanomaterials to unlock their broader potential in biological fields. The primary focus of this paper is to summarize cases involving the modification of different MOF materials and the innovative strategies developed for various complex conditions. The paper outlines the diverse application areas of functionalized MOF-based sonosensitizers in tumor synergistic therapies, highlighting the extensive prospects of SDT. Additionally, challenges confronting SDT are briefly summarized to stimulate increased scientific interest in the practical application of MOFs and the successful clinical translation of SDT. Through these discussions, we strive to foster advancements that lead to early-stage clinical benefits for patients. 1. An overview for the progresses in SDT explored from a novel and fundamental perspective. 2. Different modification strategies to improve the MOFs-mediated SDT efficacy are provided. 3. Guidelines for the design of multifunctional MOFs-based sonosensitizers are offered. 4. Powerful tumor ablation potential is reflected in SDT-led synergistic therapies. 5. Future challenges in the field of MOFs-based SDT in clinical translation are suggested. [Display omitted] [ABSTRACT FROM AUTHOR]

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In this paper, we report the synthesis and characterization of a new material, (HFlucytosine)2BiCl5. The structure studied by single crystal X-ray diffraction reveals one-dimensional (1D) il [BiCl5]n2− chains surrounded by protonated flucytosine antifungal drug (HFlucytosine)+. The structure is stabilized by hydrogen bonds and non-covalent interactions. These interactions were assessed using Hirshfeld surface analysis. The optical property of the compound was studied with a focus on the band gap. Theoretical calculations on the electronic structure, band gap, and frontier molecular orbitals were performed using density functional theory (DFT) and time-dependent DFT (TD-DFT) to support our experimental findings. Our results indicate that the energy gap (Eg) and the chemical reactivity descriptors are primarily linked to the ring of the organic cation and the inorganic anion. This highlights the importance of these two components in determining the activity and antioxidant capacity of the molecule. To ascertain the efficacy of these compounds in inhibiting the proliferation of detrimental bacteria, which are prevalent environmental contaminants in the Arab region, an agar disc diffusion assay was performed. [ABSTRACT FROM AUTHOR]

Recently, we have discovered a new class of amino acids salts containing different amino acids. In the present paper, we report crystal structures of three isostructural salts: l-argininium(+) sarcosine chloride (I), l-argininium(+) sarcosine bromide (II), and l-argininium(+) sarcosine iodide (III), formed by slow evaporation at room temperature from aqueous solutions containing stoichiometric ratios of components. The compounds crystallize in the polar space group P21 with two formula units in the asymmetric unit. The structures are stabilized due to N–H···O and N–H···X (X = Cl, Br, I) hydrogen bonds. Infrared spectra of all three crystals are shown and discussed. [ABSTRACT FROM AUTHOR]

Gradient grain structure materials with superior mechanical properties of high strength and high toughness have attracted widespread attention. Gradient materials can effectively improve toughness by constructing a microstructure from fine to coarse crystals inside the material, which has gradually become a hotspot of attention in the academic and engineering communities. In this paper, based on the crystal plasticity intrinsic theory, dislocation density is introduced as a characterization quantity, and cohesive units are added at grain boundaries to simulate damage fractures. The results of this study reveal the fracture damage mechanism of gradient crystal structure materials, providing new ideas and methods for the design of gradient materials. [ABSTRACT FROM AUTHOR]

This paper poses a major question regarding the choice of space group for scapolite mineral group members. An artificial boundary is typically drawn between space groups I4/m and P42/n when solving the structures of scapolites within the marialite–meionite series. The authors debate if solving the crystal structure in lower symmetries is justified. The choice of space group here is attributed to Si-Al ordering of the framework, and it is shown that the interstitial framework cations and anions have an accompanying role in that decision. Some answers on the ranges and limits of distribution of space groups of scapolite members in the marialite–meionite series, and the manifestations of violation of the Lowenstein rule or the so-called aluminum avoidance rule are presented. Modern physical methods (SEM-EDS and SXDA) are employed in the study to properly analyze the solid solution series in detail. New crystal–chemical data are reported for scapolite samples from different localities. An analysis was made for the types of possible Al-O-Al bonds that can occur in the structures at different Al:Si ratios and their influence on Al-Si ordering. Finally, genetic considerations about Al-Si ordering in the framework construction during the mineral formation processes are proposed. [ABSTRACT FROM AUTHOR]

CrystEngCommrsc. li/ crystengcomm ISSN 1466- 8033 Volume 26 Number 35 21 September 2024 Pages 4743– 4926 PAPER Robert W. Schurko et al. Quadrupolar NMR crystallography guided crystal structure prediction ( QNMRX- CSP) EES Batteries Exceptional research on batteries and energy storage Part of the EES family Registered charity number: 207890 Join in Publish with us rsc. li/ EESBatteries [Extracted from the article]

Indium phosphide (InP) is a binary semiconductor composed of indium and phosphorus. It has a zinc blende crystal structure, which is a type of cubic lattice structure. This lattice is composed of indium and phosphorus atoms arranged in a lattice of cube-shaped cells, with each cell containing four indium atoms and four phosphorus atoms. This lattice structure is the same for all materials with a zinc blende crystal structure and is the most common type of lattice structure in semiconductors. Indium phosphide (InP) has several chemical applications. It is commonly used as a dopant in the production of semiconductors, where it helps control the electrical properties of the material. InP is also utilized in the synthesis various indium-containing compounds, which can have applications in catalysts and chemical reactions. Additionally, InP nanoparticles have been investigated for their potential use in biomedical imaging and drug delivery systems. The topological characterization of 3D molecular structures can be performed via graph theory. In graph theory, the connections between atoms are represented as edges and the atoms themselves are represented as nodes. Furthermore, graph theory can be used to calculate the topological descriptors of the molecule such as the degree-based and reverse degree-based irregularity toplogical indices. These descriptors can be used to compare the topology of different molecules. This paper deals with the modeling and topological characterization of indium phosphide (InP) via degree-based and reverse irregularity indices. The 3D crystal structure of the InP is topologically modeled via partition of the edges, and derived closed form expressions for its irregularity indices. Our obtained results will be surely be helpful in investigating the QSPR/QSAR analysis as well as understanding the deep irregular behavior of the indium phosphide (InP) . [ABSTRACT FROM AUTHOR]

The paper analyzes the prospects of using a heat-accumulating material consisting of metallized polyethylene granules. X-ray diffraction analysis has been used to study the influence of the number of heating and cooling cycles of the heat-accumulating material on the change in the degree of crystallinity of polyethylene. It was shown that the proposed heat-accumulating material showed a low resistance and a significant decrease in the degree of crystallinity of polyethylene under the experimental conditions. The crystal structure of polyethylene did not change during cyclic heating and cooling. Grounded on the obtained experimental results, it was determined that a high degree of polyethylene crystallinity is being kept for 200–300 heating-cooling cycles. [ABSTRACT FROM AUTHOR]

This paper reports for the first time on a new layered magnetic heterometallic erbium telluride EuErCuTe3. Single crystals of the compound were obtained from the elements at 1120 K using CsI as a flux. The crystal structure of EuErCuTe3 was solved in the space group Cmcm (a = 4.3086(3) Å, b = 14.3093(9) Å, and c = 11.1957(7) Å) with the KZrCuS3 structure type. In the orthorhombic structure of erbium telluride, distorted octahedra ([ErTe6]9−) form two-dimensional layers ( E r (T e 1) 2 / 2 e (T e 2) 4 / 2 k − ) ∞ 2 , while distorted tetrahedra ([CuTe4]7−) form one-dimensionally connected substructures ( C u (T e 1) 2 / 2 e (T e 2) 2 / 1 t 5 − ∞ 1 ) along the [100] direction. The distorted octahedra and tetrahedra form parallel two-dimensional layers ( C u E r T e 3 2 − ∞ 2) between which Eu2+ ions are located in a trigonal-prismatic coordination environment ( E u T e 6 10 −) . The trigonal prisms are connected by faces, forming chains ( E u (T e 1) 2 / 2 (T e 2) 4 / 2 2 − ∞ 1 ) along the [100] direction. Regularities in the variations in structural parameters were established in the series of erbium chalcogenides (EuErCuCh3 with Ch = S, Se, and Te) and tellurides (EuLnCuTe3 with Ln = Gd, Er, and Lu). Ab-initio calculations of the crystal structure, phonon spectrum, and elastic properties of the compound EuErCuTe3 were performed. The types and wavenumbers of fundamental modes were determined, and the involvement of ions in the IR and Raman modes was assessed. The experimental Raman spectra were interpreted. The telluride EuErCuTe3 at temperatures below 4.2 K was ferrimagnetic, as were the sulfide and selenide derivatives (EuErCuCh3 with Ch = S and Se). Its experimental magnetic characteristics were close to the calculated ones. The decrease in the magnetic phase transition temperature in the series of the erbium chalcogenides was discovered. [ABSTRACT FROM AUTHOR]

Quinolone synthase from Aegle marmelos (AmQNS) is a type III polyketide synthase that yields therapeutically effective quinolone and acridone compounds. Addressing the structural and molecular underpinnings of AmQNS and its substrate interaction in terms of its high selectivity and specificity can aid in the development of numerous novel compounds. This paper presents a high-resolution AmQNS crystal structure and explains its mechanistic role in synthetic selectivity. Additionally, we provide a model framework to comprehend structural constraints on ketide insertion and postulate that AmQNS's steric and electrostatic selectivity plays a role in its ability to bind to various core substrates, resulting in its synthetic diversity. AmQNS prefers quinolone synthesis and can accommodate large substrates because of its wide active site entrance. However, our research suggests that acridone is exclusively synthesized in the presence of high malonyl-CoA concentrations. Potential implications of functionally relevant residue mutations were also investigated, which will assist in harnessing the benefits of mutations for targeted polyketide production. The pharmaceutical industry stands to gain from these findings as they expand the pool of potential drug candidates, and these methodologies can also be applied to additional promising enzymes. A high-resolution structure provides a mechanistic explanation to the synthetic selectivity of quinolone synthase (AmQNS) and possible consequences of functionally relevant residue mutations. [ABSTRACT FROM AUTHOR]