Search Results (97)

Simonellite, C₁₉H₂₄, was first described from the lignite deposit of Fognano, Montepulciano, Siena Province, Tuscany, Italy, in 1919. Its crystal structure was solved and refined in the 1960s on the basis of recrystallized individuals. Notwithstanding several studies on this species, no type material has ever been reported. Following a new finding of simonellite, its crystal structure was re-examined using a natural crystal. Simonellite is orthorhombic, with space group Pnaa and unit-cell parameters a = 9.2220(5), b = 9.1269(5), c = 35.8907(17) Å, V = 3020.9(3) ų. Its crystal structure was refined to R₁ = 0.0513 for 2721 unique reflections with F_o > 4σ(F) and 244 refined parameters. Since no type material for this species is currently known, the studied material is defined as a neotype specimen for simonellite. It is deposited in the mineralogical collection of the Museo di Storia Naturale of the University of Pisa under catalogue number 20079. Full article

Rb₂KWO₃F₃ elpasolite was synthesized via the solid-state reaction route. The phase purity of the obtained sample was verified by the XRD analysis with Rietveld refinement in space group Fm-3m, yielding the unit cell parameter a = 8.92413 (17) Å. The electronic structure and chemical states of the constituent elements were investigated using X-ray photoelectron spectroscopy. The binding energy of the W 4f_7/2 core level (34.95 eV) was found to be characteristic of the W⁶⁺ oxidation state, while the values for Rb 3d, K 2p, O 1s and F 1s levels were consistent with those reported for related oxide and oxyfluoride compounds. First-principles density functional theory calculations were performed to model the electronic structure. The fac-configuration of the WO₃F₃ octahedra was identified as the most energetically favorable. The calculations revealed a direct band gap of 4.38 eV, with the valence band maximum composed primarily of O 2p orbitals and the conduction band minimum formed by W 5d orbitals. This combined experimental/theoretical study shows that the electronic structure and wide bandgap of Rb₂KWO₃F₃ are governed by the WO₃F₃ units and are largely insensitive to the Rb/K substitution. The wide bandgap identifies this class of oxyfluorides as a promising platform for developing new UV-transparent materials. Full article

Background and Objectives: Retinopathy of prematurity (ROP) persists as a major global cause of preventable childhood blindness. While early diagnosis and timely intervention can significantly mitigate visual loss, research is increasingly focused on identifying novel prognostic factors, with hematological markers emerging as a promising avenue for refining ROP risk prediction. This study aimed to assess the association of hemoglobin levels, red blood cell count, platelet count, and blood transfusions with the risk of developing ROP. Materials and Methods: We conducted a retrospective study involving 140 preterm infants (gestational age ≤ 34 weeks) admitted to a neonatal intensive care unit between 2021 and 2024. Hematological parameters were monitored sequentially during the first 28 days of life, and ROP screening was performed in accordance with international guidelines. Statistical analyses evaluated associations between hematological markers and the risk of developing ROP. Results: Anemia prevalence was significantly higher in infants who developed ROP (83.1%) compared with those who did not (60.3%), conferring an increased risk of ROP (OR = 3.239; p = 0.001). Red blood cell transfusions were linked to a higher likelihood of developing ROP (OR = 3.088; p = 0.001), while platelet transfusions showed a similar association (OR = 2.807; p = 0.027). Platelet counts were significantly lower on days 7, 14, and 21 in the ROP group, and thrombocytopenia was associated with an elevated risk of disease (OR = 3.542; p = 0.001). Conclusions: Early hematological imbalances (anemia, thrombocytopenia) and the requirement for blood product transfusions are significantly associated with an increased risk of ROP. Integrating the monitoring of these specific parameters into existing ROP screening protocols could enhance early identification of vulnerable preterm infants, enabling more targeted surveillance and potential preventative strategies. Full article

The intermediate compound 4′-phenyl-1′,4′-dihydro-2,2′:6′,2″-terpyridine (pdhtpy) was isolated for the first time during the synthesis of 4′-phenyl-2,2′:6′,2″-terpyridine (ptpy) and characterised by single-crystal X-ray diffraction. Pdhtpy crystallises in the triclinic crystal system with space group P$\bar{1}$ with the following unit cell parameters at 100 K: a = 6.1325(4) Å; b = 8.2667(5) Å; c = 16.052(2) Å; α = 86.829(2)°; β = 82.507(2)°; γ = 84.603(2)°; V = 802.49(9) ų. The absence of stabilising electron-withdrawing groups renders pdhtpy prone to oxidative conditions. Pdhtpy was obtained as a mixture with ptpy, confirmed by Rietveld refinement of the powder X-ray diffraction pattern. Notably, pdhtpy is the first solid-state 1,4-dihydropyridine lacking electron-withdrawing groups at both positions 3 and 5, distinguishing it from Hantzsch esters and related compounds. Full article

In this paper, we report the details of the synthesis, single crystal X-ray diffraction study, comparative crystal chemical analysis, and magnetic behavior of a new phosphate variation of the arsenate mineral zubkovaite. The title compound was obtained as a high-temperature flux product in the form of a partly ordered solid solution and was studied using scanning electron microscopy and microprobe analysis. It possesses a monoclinic symmetry with a P2₁/n space group; the unit cell parameters are a = 8.8040 (2), b = 4.8970 (1), c = 14.5772 (3), and β = 93.993(2)°. The Ca_2.62Cu_1.94Co_1.44(PO₄)₄ crystal structure exhibits some statistical disorder. Our refinement showed that two positions are mixed, being occupied by Cu/Co (M1) and Ca/Co (M2) atoms. Two types of layers that are nearly parallel to the (101) plane can be distinguished in the structure. One of them is built by sharing corners of CuO₄ squares, M1O₅ square pyramids, and PO₄ tetrahedra. The second type of layer formed from Ca²⁺- and M2⁺-centered polyhedra alternates in the [$\overline{1}$01] direction to construct a tri-periodic framework. Ca_2.62Cu_1.94Co_1.44(PO₄)₄ experiences long-range antiferromagnetic ordering at low temperatures, as evidenced by both dc— and ac—magnetic susceptibilities, as well as by the specific heat measurements. Full article

The development of fast-charging lithium-ion batteries urgently requires high-performance anode materials. In this paper, through an ultrafast carbothermal shock (CTS) strategy, titanium niobium oxide (TiNb₂O₇, TNO) with an optimized structure was successfully synthesized within 30 s. By regulating the synthesis temperature to 1200 °C, the TNO-1200 material was obtained. Its lattice parameters (a-axis: 17.6869 Å) and unit-cell volume (796.83 ų) were significantly expanded compared to the standard structure (a-axis: 17.51 Å, volume ~790 ų), which widened the lithium-ion migration channels. Rietveld refinement and atomic position analysis indicated that the partial overlap of Ti/Nb atoms and the cooperative displacement of oxygen atoms induced by CTS reduced the lithium-ion diffusion energy barrier. Meanwhile, the cation disorder suppressed the polarization effect. Electrochemical tests showed that after 3000 cycles at a current density of 10 C, the specific capacity of TNO-1200 reached 125 mAh/g, with a capacity retention rate of 98%. EDS mapping confirmed the uniform distribution of elements and the absence of impurity phases. This study provides an efficient synthesis strategy and theoretical basis for the design of high-performance fast-charging battery materials through atomic-scale structural engineering. Full article

Background and Objectives: Chronic obstructive pulmonary disease (COPD) poses a significant healthcare challenge worldwide, frequently leading to exacerbations necessitating intensive care unit admissions for potentially life-threatening complications. We aimed to investigate correlations between laboratory parameters, bacteriological agents, ventilation mode, and survival rates among COPD patients admitted to the ICU. Materials and Methods: Data were collected from the Pulmonology Department of Mures Clinical County Hospital, Romania, from 1 January 2022 to 30 October 2023. Eighty-four COPD patients required ICU transfer, except for concurrent SARS-CoV-2 infections. Results: Ventilation modes exhibited a significant correlation with specific bacteriological agents, orotracheal intubation being more prevalent in infections with Acinetobacter baumanii, Staphylococcus aureus, and Streptococcus pneumoniae (p < 0.001). Negative cultures were predominantly found in patients managed with non-invasive ventilation. Laboratory parameters revealed an association between elevated white blood cell counts and bacteriological superinfection, particularly with Escherichia coli (p < 0.001). Different bacteriological agents had different survival rates. Patients infected with Acinetobacter baumanii exhibited the highest mortality rate, while those with Staphylococcus aureus had the lowest (p < 0.01). Conclusions: The importance of prompt evaluation of laboratory parameters and bacteriological findings is underscored by these findings, particularly in ICU settings where ventilation and bacteriological profiles influence patient outcomes. The identification of elevated WBC counts is a marker of bacterial superinfection. The association between specific bacterial agents and ventilation modes highlights the importance of tailored treatment based on microbial profiles. These insights can be applied to refine treatment protocols and enhance survival rates in severe COPD exacerbations that require ICU management. Full article

In this research, we investigated the influence of Mn²⁺ ions on the packing in stearic acid (SA) crystals through the use of Raman spectroscopy, X-ray diffraction (XRD), and Fourier transform infrared (FT-IR) spectroscopy. The crystals investigated were obtained utilizing the slow evaporation methodology in a hexane solution under varying manganese (Mn) concentrations sourced from MnSO₄ 5H₂O (0.5, 1.0, 1.5, 2.0, 4.0, and 6.0%). XRD studies indicated that all SA crystals were grown in the B_m form (monoclinic), favoring the gauche conformation in molecular packing. Additionally, crystalline lattice modifications were observed through Raman spectral changes in the low-vibrational energy region. Variations in the intensities and Raman shifts in two lattice vibrational modes, centered at approximately 59 and 70 cm⁻¹, revealed that two types of hydrogen bonds are distinctly affected within the crystalline lattice. Furthermore, the unit cell parameters (a, b, c, and β) were determined via Rietveld refinement, and their behavior was analyzed as a function of Mn concentration. The results indicated that Mn²⁺ ions exert a strain and deformation effect on the unit cell. Lastly, differential scanning calorimetry (DSC) was employed to evaluate the thermal stability of the B_m form of SA crystals. Full article

Equation of state (EoS) parameters of hexagonal close-packed iron (hcp-Fe), the dominant core component in large terrestrial planets, is crucial for studying interior structures of super-Earths. However, EoS parameters at interior conditions of super-Earths remain poorly constrained, and extrapolating from Earth’s core conditions introduces significant uncertainties at TPa pressures. Here, we compiled experimental static and dynamic compression data and theoretical data up to 1374 GPa and 12,000 K from the literature to refine the EoS of hcp-Fe. Using the third-order Birch–Murnaghan and Mie–Grüneisen–Debye equations, we obtained V₀ (unit-cell volume) = 6.756 (10) cm³/mol, K_T0 (isothermal bulk modulus) = 174.7 (17) GPa, $K_{T0}^{\prime }$ (pressure derivative of K_T0) = 4.790 (14), θ₀ (Debye temperature) = 1209 (73) K, γ₀ (Grüneisen parameters) = 2.86 (10), and q (volume-independent constant) = 0.84 (5) at ambient conditions. These parameters were then incorporated into an interior model of CoRoT-7b and Kepler-10b, which includes four solid compositional layers (forsterite, MgSiO₃ perovskite, post-perovskite, and hcp-Fe). The model yields the core mass fractions (CMF) of 0.1709 in CoRoT-7b and 0.2216 in Kepler-10b, suggesting a Mars-like interior structure. Extrapolation uncertainties (±10–20% in density) can change CMF by −12.6 to 21.2%, highlighting the necessity of precise EoS constraints at the super-Earth interior conditions. Full article

We present structural, morphological, optical and photocatalytic properties of multiferroic Bi_0.98Ba_0.02FeO₃ (BBFO2) perovskite thin films prepared by a combined sol–gel and spin-coating method. X-ray diffraction (XRD) analysis revealed that all the perovskite films consisted of the stable polycrystalline rhombohedral phase structure (space group R3c) with a tolerance factor of 0.892. By using Rietveld refinement of diffractogram XRD data, crystallographic parameters, such as bond angle, bond length, atom position, unit cell parameters, and electron density measurements were computed. Scanning electron microscopy (SEM) allowed us to assess the homogeneous and smooth surface morphology of the films with a small degree of porosity, while chemical surface composition characterization by X-ray photoelectron spectroscopy (XPS) showed the presence of Bi, Fe, O and the doping element Ba. Absorption measurements allowed us to determine the energy band gap of the films, while photoluminescence measurements have shown the presence of oxygen vacancies, which are responsible for the enhanced photocatalytic activity of the material. Photocatalytic degradation experiments of Methylene Blue (MB), Methyl orange (MO), orange G (OG), Violet and Rhodamine B (RhB) performed on top of BBFO2 thin films under solar light showed the degradation of all pollutants in varying discoloration efficiencies, ranging from 81% (RhB) to 54% (OG), 53% (Violet), 47% (MO) and 43% (MB). Full article

We report on the arc melt syntheses of HoB₂ and Nb-substituted HoB₂ polycrystalline ingots and their magnetocaloric and microstructural properties. XRD data and microstructural analysis reveal that a nominal 10% Nb addition during synthesis results in changes to unit cell parameters and grain morphology. Interpretation of the refined cell parameters using Vegard’s law shows that Nb substitutes into HoB₂ with stoichiometry Ho_0.93Nb_0.07B₂. Arc-melted products are polycrystalline bulk samples containing minor phases such as Ho₂O₃, Ho, and HoB₄. Nb substitution results in a smaller grain size (~sub-micron) and a higher Curie temperature, T_C, compared to HoB₂. With a 10 T applied field, the maximum magnetic entropy, ΔS_M, for HoB₂ and for Ho_0.93Nb_0.07B₂, is 46.8 Jkg⁻¹K⁻¹ and 38.2 Jkg⁻¹K⁻¹ at 18 K and 21 K, respectively. Both samples show second-order phase transitions. Despite high totals of minor phases (e.g., ~10 wt.% and ~25 wt.%), the calculated relative cooling powers are greater than 1300 Jkg⁻¹ and 600 Jkg⁻¹ at 10 T and 5 T, respectively. The magnetocaloric properties of both samples are consistent with Holmium boride compounds prepared via alternative methods. Full article

Nioboixiolite-(□) is a new mineral found in a carbonatite sill from the Bayan Obo mine, Baotou City, Inner Mongolia, China. It occurs as anhedral to subhedral grains (100 to 500 μm in diameter) that are disseminated in carbonatite rock composed of dolomite, calcite, magnetite, apatite, biotite, actionlike, zircon, and columbite-(Fe). Most of these grains are highly serrated, with numerous inclusions of columbite-(Fe). The mineral is gray to deep black in color; is opaque, with a semi-metallic luster; has a black streak; and is brittle, with an uneven conchoidal splintery. The Mohs hardness is 6–6½, and the calculated density is 6.05 g/cm³. The reflection color is gray with a blue tone, and there is no double reflection color. The measured reflectivity of nioboixiolite-(□) is about 10.6%~12.1%, close to that of ixiolite (11%–13%). Nioboixiolite-(□) is non-fluorescent under 254 nm (short-wave) and 366 nm (long-wave) ultraviolet light. The average chemical analysis results (wt.%) of twelve electron microprobe analyses are F 0.01, MnO 0.12, MgO 0.15, BaO 0.62, PbO 0.91, SrO 1.49, CaO 2.76, Al₂O₃ 0.01, TREE₂O₃ 1.58, Fe₂O₃ 3.57, ThO₂ 0.11, SiO₂ 1.69, TiO₂ 3.68, Ta₂O₅ 13.95, Nb₂O₅ 47.04, and UO₃ 21.56, with a total of 99.25. The simplified formula is [Nb⁵⁺, Ta⁵⁺,Ti⁴⁺, Fe³⁺,□,]O₂. X-ray diffraction data show that nioboixiolite-(□) is orthorhombic, belonging to the space group Pbcn (#60). The refined unit cell parameters are a = 4.7071(5) Å, b = 5.7097(7) Å, c = 5.1111(6) Å, V = 138.31(3), and β = 90(1) °Å³ with Z = 4. In the crystal structure of nioboixiolite-(□), all cations occupy a single M1 site. In these minerals, edge-sharing M₁O₆ octahedra form chains along the c direction. In this direction, the chains are connected with each other via common vertices of the octahedra. The strongest measured X-ray powder diffraction lines are [d in Å, (I/I0), (hkl)]: 3.662(20) (110), 2.975(100) (111), 2.501(20) (021), 1.770(20) (122), 1.458(20) (023). A type specimen was deposited in the Geological Museum of China with catalogue number M16118, No. 15, Yangrou Hutong, Xisi, Beijing 100031, People’s Republic of China. Full article

In this study, L-threonine crystals (L-thr) containing Dy³⁺ ions (L-thrDy5 and L-thrDy10) with varying mass concentrations (5% and 10%) were successfully synthesized using a solvent slow evaporation method. The structural properties were characterized by Powder X-ray diffraction and Rietveld refinement. The data revealed that all three samples crystallized in orthorhombic symmetry (P2₁2₁2₁-space group) and presented four molecules per unit cell (Z = 4). However, the addition of Dy³⁺ ions induced a dilation effect in the lattice parameters and cell volume of the organic structure. Additionally, the average crystallite size, lattice microstrain, percentage of void centers, and Hirshfeld surface were calculated for the crystals. Thermogravimetric and differential thermal analysis experiments showed that L-thr containing Dy³⁺ ions are thermally stable up to 214 °C. Fourier transform infrared and Raman spectroscopy results indicated that the Dy³⁺ ions interact indirectly with the L-thr molecule via hydrogen bonds, slightly affecting the crystalline structure of the amino acid. Optical analysis in the ultraviolet–visible region displayed eight absorption bands associated with the electronic transitions characteristic of Dy³⁺ ions in samples containing lanthanides. Furthermore, L-thrDy5 and L-thrDy10 crystals, when optically excited at 385 nm, exhibited three photoluminescence bands centered around approximately 554, 575, and 652 nm, corresponding to the ⁴F_7/2 → ⁶H_11/2, ⁴F_9/2 → ⁶H_13/2, and ⁴F_9/2 → ⁶H_11/2 de-excitations. Therefore, this study demonstrated that L-thr crystals containing Dy³⁺ ions are promising candidates for the development of optical materials due to their favorable physical and chemical properties. Additionally, it is noteworthy that the synthesis of these systems is cost-effective, and the synthesis method used is efficient. Full article

The Material Generation Optimization (MGO) algorithm is an innovative approach inspired by material chemistry which emulates the processes of chemical compound formation and stabilization to thoroughly explore and refine the parameter space. By simulating the bonding processes—such as the formation of ionic and covalent bonds—MGO generates new solution candidates and evaluates their stability, guiding the algorithm toward convergence on optimal parameter values. To improve its search efficiency, this paper introduces an Enhanced Material Generation Optimization (IMGO) algorithm, which integrates a Quadratic Interpolated Learner Process (QILP). Unlike conventional random selection, QILP strategically selects three distinct chemical compounds, resulting in increased diversity, a more thorough exploration of the solution space, and improved resistance to local optima. The adaptable and non-linear adjustments of QILP’s quadratic function allow the algorithm to traverse complex landscapes more effectively. This innovative IMGO, along with the original MGO, is developed to support applications across three phases, showcasing its versatility and enhanced optimization capabilities. Initially, both the original and improved MGO algorithms are evaluated using several mathematical benchmarks from the CEC 2017 test suite and benchmarks to measure their optimization capabilities. Following this, both algorithms are applied to the following three well-known engineering optimization problems: the welded beam design, rolling element bearing design, and pressure vessel design. The simulation results are then compared to various established bio-inspired algorithms, including Artificial Ecosystem Optimization (AEO), Fitness–Distance-Balance AEO (FAEO), Chef-Based Optimization Algorithm (CBOA), Beluga Whale Optimization Algorithm (BWOA), Arithmetic-Trigonometric Optimization Algorithm (ATOA), and Atomic Orbital Searching Algorithm (AOSA). Moreover, MGO and IMGO are tested on a real Egyptian power distribution system to optimize the placement of PV and the capacitor units with the aim of minimizing energy losses. Lastly, the PV parameters estimation problem is successfully solved via IMGO, considering the commercial RTC France cell. Comparative studies demonstrate that the IMGO algorithm not only achieves significant energy loss reduction but also contributes to environmental sustainability by reducing emissions, showcasing its overall effectiveness in practical energy optimization applications. The IMGO algorithm improved the optimization outcomes of 23 benchmark models with an average accuracy enhancement of 65.22% and a consistency of 69.57% compared to the MGO method. Also, the application of IMGO in PV parameter estimation achieved a reduction in computational errors of 27.8% while maintaining superior optimization stability compared to alternative methods. Full article

High-pressure high-temperature (HPHT) crystalline monosulfide solid solution (Mss) phases (Fe_xNi_1−xS, x = 0.90, 0.75, 0.50, 0.25), troilite (FeS I), and α-NiS of the Fe-Ni-S system were synthesized at 7 GPa and 900–1550 °C. The structural parameters of the obtained phases were refined by XRD using the Rietveld method. Factor group analysis revealed the number of active Raman modes for FeS I and α-NiS. Raman spectra of troilite, α-NiS, and Mss phases were obtained. It was shown that the Raman spectra of Mss phases and α-NiS have a similar topology. The Raman spectra of the experimental phases in the Fe-Ni-S system were analyzed with non-negative matrix factorization, which provided a meaningful concentration dependence of the spectral patterns. The spectral components were assigned to the FeS I and α-NiS structures. The structural and spectroscopic studies show linear dependencies of unit cell parameters and spectral components on composition and confirm the existence of a series of monosulfide solid solution Fe_xNi_1−xS. Full article