Monoclinic Lattice Research Articles

Preparation, characterization and emission of Na3-3xLnxFe2(PO4)3 (Ln = Eu, Tb; 0 ≤ x ≤ 0.1 mol %) and photocatalytic activity of Na3Fe2(PO4)3

Rare earth doped compositions Na3-3xLnxFe2(PO4)3 (x = 0, 0.025, 0.05, 0.075 and 0.1) were prepared by ion-exchange method using Na3Fe2(PO4)3 and LnCl3 (Ln = Eu and Tb). Pristine Na3Fe2(PO4)3 was obtained by ethylene glycol assisted gel burning procedure. The phase characterization was performed by powder X-ray diffraction (XRD). All the compositions were well crystalized in monoclinic lattice. The FE-SEM images and elemental mapping were obtained. The infrared and Raman profiles of all-compounds were dominated by the bands owing to the (PO4) units. Investigation on photoluminescence emission and excitation spectra of Ln3+ (Ln = Eu, Tb) were carried out. The excitation spectra of Na3-3xLnxFe2(PO4)3 (Ln = Eu and Tb) gave intensive band at 256 (370) nm for Eu (Tb) doped phosphors. The photoluminescence emission spectra of Ln3+ (Ln = Eu, Tb) were carried out. The emission spectra of these composition were characterized by f -f transitions corresponding to 613 (5D0→7F2) for Eu and 543 (5D4→7F5) for Tb doped compositions. The maximum emission intensity for Eu (Tb) doped phosphors was found at x = 0.075 (0.05). The analysis of CIE and CCT values of all prepared phosphors were also carried out. Decay curves were analyzed in detail. The visible-light photo-catalytic activity of parent Na3Fe2(PO4)3 was examined against decomposition of methylene blue and methyl orange dyes. Parent Na3Fe2(PO4)3 exhibits good efficiency against MB (≈94.5 %) and moderate efficiency against MO (≈64 %) in 180 min of visible light irradiation. Scavengers’ experiments were carried to identify the active species during photodegradation.

Thiosemicarbazones and derived tin complexes: Synthesis, structural analysis and in vitro evaluation against bacterial and cancer cells

Two complexes of Sn (IV), Sn (IV)‐TSC 1 and Sn (IV)‐TSC 2, with the ligands 4‐(2,4‐dimethylphenyl)‐1‐([pyridin‐2‐yl]methylene)thiosemicarbazide (TSC 1) and 4‐(2,5‐dimethoxyphenyl)‐1‐([pyridin‐2‐yl]methylene)thiosemicarbazide (TSC 2) were synthesized. X‐ray crystallographic investigation of Sn (IV)‐TSC 2 afforded valuable information on its octahedral geometry, monoclinic lattice and C 1 2/c 1 space group. The ligands are monoanionic tridentate via a deprotonated thiol sulfur atom and two nitrogen atoms of pyridine and azomethine moieties. These atoms coordinate tin alongside three independent chlorine atoms making the tin atoms in the complexes tetravalent, despite of incorporating tin (II) chloride in the reactions. Solutions of the ligands TSC 1 and TSC 2 (20 mg/ml in dimethyl sulfoxide) induced growth inhibitions only to Staphylococcus aureus (14 and 10 mm) and Escherichia coli (15 and 10 mm) bacteria. But the complexes displayed activities against four bacterial species, that is, S. aureus, E. coli, Bacillus subtilis and Pseudomonas aeruginosa (complex Sn (IV)‐TSC 1, complex Sn (IV)‐TSC 2 and ampicillin showed inhibition diameters with 12–14, 13–14 and 21–26 mm). All TSC ligands and coordination compounds induced cytotoxicity in MCF‐7 cancer and BHK normal cells. The compounds TSC 1, TSC 2, Sn (IV)‐TSC 1, Sn (IV)‐TSC 2 and doxorubicin inhibited the MCF‐7 (BHK) cells with IC50 values of 68.9 (126.6), 145.4 (110.6), 22.6 (16.7), 34.2 (16.1) and 9.66 (36.42) μM, respectively.

Monoclinic LaSb2 Superconducting Thin Films.

Rare-earth diantimondes exhibit coupling between structural and electronic orders, which are tunable under pressure and temperature. Here we present the discovery of a new polymorph of LaSb2 stabilized in thin films synthesized using molecular beam epitaxy. Using diffraction, electron microscopy, and first-principles calculations we identify a YbSb2-type monoclinic lattice as a yet-uncharacterized stacking configuration. The material hosts superconductivity with a Tc = 2 K, which is enhanced relative to the bulk ambient phase, and a long superconducting coherence length of 1730 Å. This result highlights the potential thin film growth has in stabilizing novel stacking configurations in quasi-two-dimensional compounds with competing layered structures.

Structural, optical, second harmonic, and mechanical studies on zinc chloride added alpha-glycine crystals

The slow evaporation solution method was employed to synthesize and crystallize zinc chloride doped α-glycine (ZCAG) single crystals. The single crystal X-ray diffraction studies of pure α-glycine single crystals revealed that the structure belong to primitive monoclinic lattice. Powder X-ray diffraction studies of ZCAG showed the well-defined sharp peaks and formation of centrosymmetric structure with space group P21/n. The increase in lattice volume of ZCAG suggested that the access of zinc chloride into the α-glycine crystal and the entry of zinc chloride to the α-glycine crystal was also established from the energy-dispersive X-ray analysis. Fourier transform infrared spectrum of ZCAG revealed that the functional groups of α-glycine was not transformed due to the introduction of zinc chloride into the lattice. The optical transparency of ZCAG was observed in the UV–visible region, and it exhibited a superior transmittance in the visible region. Energy bandgap value was determined and found to changes while increasing the dopant concentration. An emission peak was observed in the violet region from the photoluminescence spectra. The centrosymmetric ZCAG exhibited second harmonic generation efficiency of 1.44 times higher than standard potassium dihydrogen phosphate, possibly due to local non-centrosymmetry in the lattice, which is further augmented by lattice distortion induced by the dopant. Low dielectric constant and loss of the grown ZCAG crystals showed the remarkable application of non-linear optical. The Meyer index indicates that the grown ZCAG are categorized as soft materials.

Reconstruction of martensite variant microstructures in grains of deformed NiTi shape memory alloy by TEM

Two transmission electron microscopy (TEM) based methods were applied to reconstruct martensite variant microstructures in entire grains of plastically deformed nanocrystalline NiTi wires. First method consists in manual TEM analysis of composite electron diffraction patterns and dark field images of microstructures taken using carefully selected Bragg spots. Second method involves automated orientation/phase mapping of martensite variant microstructures in TEM (ASTAR). Application of these two methods helped us to discover new mechanism of the plastic deformation of monoclinic B19’ martensite in NiTi shape memory alloys called kwinking as it combines dislocation slip based kinking and deformation twinning in martensite.In this work, we describe how the martensite variant microstructures in nanograins of plastically deformed NiTi shape memory wire are reconstructed using the TEM based methods and discuss their advantages and disadvantages. The application of the first manual method requires tilting the TEM lamella so that all martensite variants in the analysed grain are oriented in a common low index zone. Such common crystal lattice direction exists in each grain of plastically deformed martensitic NiTi wire because the microstructures were created by the kwinking deformation mechanism. The requirement to orient the selected grain into a common unique direction in monoclinic lattice, on the other hand, is not unique to kwinking and represents a severe limitation of the SAED-DF method due to the constraints on tilting the TEM lamella. Application of the automated crystal orientation mapping ASTAR method enables detailed orientation analysis of nanoscale martensite variant microstructures in generally oriented grains of deformed NiTi wires as well as pointwise ex-situ analysis of interfaces with excellent resolution in real and orientation space.

Characterization and antibacterial activity of MgO/CuO/Cu2MgO3 nanocomposite synthesized by sol-gel technique

In this study, we have adeptly fabricated a unique tri-phasic nanocomposite incorporating MgO, CuO, and Cu2MgO3 via a meticulous sol–gel technique. The comprehensive characterization of the material was conducted using a suite of analytical methods including Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and UV–visible spectroscopy. The XRD patterns confirmed the coexistence of MgO’s cubic crystallinity, CuO’s monoclinic lattice, and Cu2MgO3′s orthorhombic structure within the synthesized composite. Utilizing the Scherrer equation, the crystallite dimensions were determined to range between 31 and 70 nm. The UV–visible spectral analysis pointed to a bandgap energy of 4.26 eV for the nanocomposite, suggesting its suitability for optoelectronic applications. The material’s antimicrobial potency was also evaluated, showcasing notable inhibitory action against both Gram-positive bacteria, with a zone of inhibition (ZIO) measuring 18 mm at the highest concentration, and Gram-negative E.coli bacteria, which displayed an 11 mm ZIO at similar concentrations. The amalgamated results underscore the MgO-CuO-Cu2MgO3 nanocomposite’s potential as a multifunctional material for advancing optoelectronic technologies and its promising antibacterial capabilities.

Structure and Optical Properties of Sn-Based Halide Perovskites (C10H18N2)SnX4 (X = Cl, Br, I).

Low-dimensional tin-based halide perovskites are considered as eco-friendly substitutions of the iconic lead-based perovskites to host the potential as optoelectronic materials. However, a fundamental understanding of the structure-property relationship of these Sn(II)-based hybrids is still inadequate due to the limited members of this material family. To our knowledge, there is still lack of reports on a series of Sn(II)-based halide perovskites with the same organic cation but covering chloride, bromide, and iodide. In this work, three new halide perovskites TMPDASnX4 (X = Cl, Br, I) (TMPDA = N,N,N',N'-tetramethyl-1,4-phenylenediamine) are successfully synthesized, which provide the ideal paradigm to study the halogen-dependent evolution of the structure and properties of Sn(II)-based hybrid perovskites. Despite sharing the same monoclinic lattice (P21/m space group), it is demonstrated that TMPDASnCl4 adopts a one-dimensional structure composed of a five-coordinated pyramid configuration due to an extremely long Sn···Cl distance, while the typical two-dimensional motif is still maintained in TMPDASnBr4 and TMPDASnI4. The ambient stability is declined in the order from chloride to bromide and then to iodide. TMPDASnCl4 exhibits a broad-band bluish-white-light emission (centered at 515 nm, full width at half-maximum (fwhm) = 193 nm) with the Commission Internationale de l' Elairage (CIE) coordinates as (0.29, 0.34). Further, the correlated color temperature and color-rendering index were determined as 7617 K and 80.5, respectively. Based on the synthesis of new crystals, our work sheds light on the composition-structure-property relationship of hybrid Sn(II)-based halide perovskites.

Synthesis and Properties of La14TME6CuS24O4, Exhibiting Multivalent Spin Chains (TME = Cr, Fe).

Two homologues in a series of quinary oxysulfides, La14TME6CuS24O4 (TME = Cr or Fe), have been synthesized by solid-state synthesis in sealed ampules, and their structures are homologue to assume a novel crystal structure. X-ray diffraction analyses of single crystal and powder samples give a monoclinic lattice, described in the C2/m (No. 12) space group, with lattice parameters a = 15.3853(5) Å, b = 13.9729(5) Å, c = 10.5074(4) Å, and β = 116.227(3)° for the Cr analogue and a = 15.4303(2) Å, b = 14.0033(2) Å, c = 10.4909(2) Å, and β = 116.261(2)° for Fe. The crystal structure contains one-dimensional (1D) chains consisting of interconnected transition metal element (TME) trimers, which are further arranged into two-dimensional (2D) layers. These spin-chain planes are interspaced with 1D chains of lanthanum-oxygen coordinations and an apparent disordered occupation of copper sites. Alternating current (AC) and direct current (DC) magnetic susceptibility measurements show that the Cr and Fe analogues exhibit what is best described as spin-domain formation. Density functional theory (DFT) calculations suggest the formal oxidation state of the species is best represented in the form La14TME52+TME3+Cu+S24O4.

Evaluation of structural parameters of monoclinic nanocrystalline CuO and study of sunlight-driven photocatalytic dye degradation, antimicrobial and antioxidant potential

Highly pure, crystalline and spherical-shaped Copper oxide nanoparticles (NPs) have been synthesized via facile chemical coprecipitation. Various models including the Scherrer, Monshi-Scherrer, Williamson-Hall, Size-Strain Plot and Halder-Wagner method have been applied to study the crystal structure characteristics. The lattice parameters associated with the monoclinic crystal lattice of CuO NPs were estimated to be a = 4.69 Å, b = 3.41 Å, c = 5.14 Å and β = 99.87(degree), unit cell volume V = 81.35Å3 and cell density dx = 6.49 g/cm3. The photocatalytic dye degradation proficiency at 20 mg/l CuO concentration and 120 min sunlight exposure results the order of percentage dye degradation Malachite Green (88.4%) > Crystal Violet (70.8%) > Eosin Yellow (70.2%) > Methylene Blue (54.08%) dyes. The antimicrobial activity assessment was done against the broad-spectrum pathogenic microbes unveiled the exceptional microbial controlling capability of CuO NPs. Furthermore, the antioxidant activity test demonstrated the potential free radical scavenging activity of CuO NPs with an IC50 value of 47.733 µg/ml. Highlights Synthesis of pure and spherical shaped nanocrystalline CuO was done by using low cost and facile chemical coprecipitation method. XRD, FTIR, FESEM, EDX, UV-Vis, and Raman spectroscopic techniques were used for characterization purpose. The structural and crystallographic parameters of monoclinic crystal structure of CuO NPs were evaluated successfully. The photocatalytic performance of CuO NPs follow the percentage dye degradation order as MG (88.4%) > CV (70.8%) > EY (70.20%) > MB (54.08%) after 120 minutes of sunlight exposure. CuO NPs exhibit promising antifungal activity against COVID-19 associated Pulmonary Aspergillosis (CAPA) causing pathogenic fung. CuO NPs show potential DPPH free radical scavenging activity with an IC50 value of 47.733 µg/ml.

Structure, vacancy, and physical properties of non-stoichiometric MnWO4 ceramics

Non-stoichiometric ceramic samples of Mn0.97WO4 and MnW0.97O4 were prepared by a solid-state reaction to study the effects of vacancies at different lattice positions on the structure and properties of MnWO4 materials caused by non-stoichiometric. Positron annihilation technology was introduced to study the vacancy characteristics of the MnWO4, Mn0.97WO4, and MnW0.97O4 ceramics. The results indicated that non-stoichiometric did not affect the monoclinic lattice structure of any of the MnWO4 samples, and had no obvious effect on the lattice parameters of the samples. The analysis of positron annihilation lifetime spectroscopy showed that W vacancies were the main defects in MnW0.97O4 samples, and Mn vacancies were favored in Mn0.97WO4 samples, the vacancies concentration for non-stoichiometric MnWO4 samples was higher than that of stoichiometric MnWO4. It was observed that the magnetization and transition temperatures of the non-stoichiometric MnWO4 system were increased, and the temperature range in which AF2 phase existed was enlarged. This study demonstrated that non-stoichiometric could enhance the magnetic properties of MnWO4, the effect of Mn vacancy on the properties of MnWO4 is higher than that of W vacancy. The intimate correlation between the vacancy defects and magnetic properties provides us strong evidence that the magnetic properties of MnWO4 can be enhanced by regulating vacancy defects.

Synthesis, characterization and optical tuning of Sm3+ doped NaZnPO4 phosphors for white LED technology

This study presents a comprehensive investigation into the synthesis, structural-spectroscopic characterization, and optical properties analysis of Sm3-activated NaZnPO4 phosphors with varied Sm3+-doping percentiles, aimed at developing tunable luminescent materials for white-light-emitting diode (WLED) applications. The polycrystalline samples NaZn(1-x) Smx3+ PO4 (x = 0.00, 0.05, 0.10 and 0.15) phosphors were synthesized via a solid-state reaction method. X-ray diffraction data analysis confirms single phase monoclinic lattice with space group P 1 21/c 1 for all compositions. The Rietveld procedure also confirms the single phase and monoclinic structure of synthesized phosphors. Fourier-transform infrared) spectroscopy confirms compositional homogeneity. FE-SEM micrographs show irregularly stacked microstructures and morphology for all compositions irrespective of Sm3+ doping percentage. While EDS and Elemental mapping confirm uniform incorporation of Sm3+ ions in phosphors lattice. Diffuse Reflectance Spectra studies show Sm3+ doping resulted in redshift and band gap narrowing. In Photoluminescence spectroscopies, excitation and emission spectra reveal that distinctive photoluminescence spectra with notable emission peaks at 402 nm (6H5/2 → 4F5/2) and 599 nm (4G5/2 → 6H5/2). CIE chromaticity coordinates demonstrated varied color purity and coordinates for different doping levels, with promising orange-red emissions and increased luminosity. The observed optical properties suggest the potential suitability of Sm3+-activated NaZnPO4 phosphors as promising candidates for enhancing WLED efficiency and color quality.

Spin-Cluster Glassy and Long-Range Ordered Magnetic States in Honeycomb-Layered Compositionally Complex Oxides Na3-xLixT2SbO6 (T = Cu1/3Ni1/3Co1/3).

The concept of high-entropy oxides has triggered extensive research of this novel class of materials because their numerous functional properties are usually not mere linear combinations of those of the components. Here, we introduce the new series of compositionally complex honeycomb-layered magnets Na3-xLixT2SbO6 (T = Cu1/3Ni1/3Co1/3). An unusual feature of the system is its nonmonotonous dependences of the monoclinic lattice parameters b and β on x. Rietveld refinement of the crystal structures of the Na and Li end members reveals apparent Sb-T site inversion in the former and considerable Li-Cu site inversion in the latter. The materials are characterized by measurements of specific heat Cp, magnetization M, and ac and dc magnetic susceptibility χ. Na3T2SbO6 exhibits sharp long-range antiferromagnetic order (TN = 10.2 K) preceded by noticeable correlation effects at elevated temperatures. The magnetic phase diagram of Na3T2SbO6 is established. Introduction of Li, just at x = 0.8, destroys AFM order, resulting in spin-cluster glass behavior attributed to Li/Cu inversion, with TG growing with x to 10.4 K at x = 3.

4,5-difluoro-2-((m-tolylimino)methyl)phenol: Investigations on a synthesized Schiff base with in silico medicinal approaches and DFT studies

A new Schiff base structure, 4,5-difluoro-2-((m-tolylimino)methyl)phenol was synthesized and characterized. The DFT studies were performed at the B3LYP level with the 6–311 ++ G (d, p) basis set. Medicinal chemistry, ADMET, and toxicity properties of the synthesized compound were studied. Biological targets for potential activity were determined. X-ray analysis revealed that the synthesized compound has a monoclinic lattice, space group P21/n and a volume of 1177.3 Å and its unit cell consists of four molecules. DFT studies revealed a relatively stable structure, open positions for the molecular interactions, and a crystalline lattice stabilized by hydrogen bonds. Medicinal chemistry studies predicted good physicochemical properties, medicinal properties and ADME descriptors, but undesirable toxicity endpoints for this compound. The compound's most potent target was nicotinamide adenine dinucleotide phosphate (NADPH) oxidase, which is a therapeutic target for Alzheimer's disease.

Potassium Decahydrido-closo-Decaborane Urea Complex as a Potential Solid-State Electrolyte for Potassium Metal Batteries.

All-solid-state potassium metal batteries have been considered promising candidates for large-scale energy storage because of abundance and wide availability of K resources, elimination of flammable liquid organic electrolytes, and incorporation of high-capacity K metal anode. However, unideal K-ion conductivities of most reported K-ion solid electrolytes have restricted the development of these batteries. Herein, a novel K2B10H10·CO(NH2)2 complex is reported, forming by incorporating urea into K2B10H10, to achieve an enhanced K-ion conductivity. The crystal structure of K2B10H10·CO(NH2)2 was determined as a monoclinic lattice with the space group of C2/c (No. 15). K2B10H10·CO(NH2)2 delivers an ionic conductivity of 2.7 × 10-8 S cm-1 at 25 °C, and reaching 1.3 × 10-4 S cm-1 at 80 °C, which is about 4 orders of magnitude higher than that of K2B10H10. One possible reason is the anion expansion in size due to the presence of dihydrogen bonds in K2B10H10·CO(NH2)2, resulting in an increase in the K-H bond distance and the electrostatic potential, thereby enhancing the mobility of K+. The K-ion conductivity is also higher than those of most hydridoborate-based K-ion conductors reported. Besides, K2B10H10·CO(NH2)2 reveals a wide electrochemical stability window and remarkable interface compatibility with K metal electrodes, suggesting a promising electrolyte for all-solid-state K metal batteries.

Jahn-Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction.

The atomistic structure of lithium nickelate (LiNiO2), the parent compound of Ni-rich layered oxide cathodes for Li-ion batteries, continues to elude a comprehensive understanding. The common consensus is that the material exhibits local Jahn-Teller distortions that dynamically reorient, resulting in a time-averaged undistorted R3̅m structure. Through a combination of ab initio molecular dynamics (AIMD) simulations and variable-temperature X-ray diffraction (VT-XRD), we explore Jahn-Teller distortions in LiNiO2 as a function of temperature. Static Jahn-Teller distortions are observed at low temperatures (T < 250 K) via AIMD simulations, followed by a broad phase transition that occurs between 250 and 350 K, leading to a highly dynamic, displacive phase at high temperatures (T > 350 K), which does not show the four short and two long bonds characteristic of local Jahn-Teller distortions. These transitions are followed in the AIMD simulations via abrupt changes in the calculated pair distribution function and the bond-length distortion index and in X-ray diffraction via the monoclinic lattice parameter ratio, amon/bmon, and δ angle, the fit quality of an R3̅m-based structural refinement, and a peak sharpening of the diffraction peaks on heating, consistent with the loss of distorted domains. Between 250 and 350 K, a mixed-phase regime is found via the AIMD simulations where distorted and undistorted domains coexist. The repeated change between the distorted and undistorted states in this mixed-phase regime allows the Jahn-Teller long axes to change direction. These pseudorotations of the Ni-O long axes are a side effect of the onset of the displacive phase transition. Antisite defects, involving Li ions in the Ni layer and Ni ions in the Li layer, are found to pin the undistorted domains at low temperatures, impeding cooperative ordering at a longer length scale.

Modulated structure and physical properties of MnWO4 ceramics via Zr4+ replacement

Ceramic samples of Mn1-xZrxWO4 (0.00 ≤ x ≤ 0.20) were prepared by a solid-state reaction to study changes in the structural, magnetic, and dielectric properties of multiferroic MnWO4 caused by replacing Mn2+ ions with Zr4+ ions. The results indicate that Zr4+ replacement caused lattice deformation but did not affect the monoclinic lattice structure of any of the MnWO4 samples. The concentration of vacancies, investigated by positron annihilation lifetime spectroscopy, increased with as the Zr4+ content x from 0.00 to 0.20. It was observed that Zr4+ replacement enhanced the dielectric constant of Mn1-xZrxWO4 but slightly increased the dielectric loss. The magnetization and transition temperatures (TAF3 and TAF2) of the Mn1-xZrxWO4 system were increased by the Zr4+ replacement, and the existing temperature range of the AF2 phase was extended upon the substitution of Zr4+ for Mn2+. This study demonstrated that the magnetic properties of Mn1-xZrxWO4 were closely related to the vacancy concentration and lattice distortion.

Influence of proline and hydroxyproline as antimicrobial and anticancer peptide components on the silver(I) ion activity: structural and biological evaluation with a new theoretical and experimental SAR approach.

Silver(I) complexes with proline and hydroxyproline were synthesized and structurally characterized and crystal structure analysis shows that the formulas of the compounds are {[Ag2(Pro)2(NO3)]NO3}n (AgPro) (Pro = L-proline) and {[Ag2(Hyp)2(NO3)]NO3}n (AgHyp) (Hyp = trans-4-hydroxy-L-proline). Both complexes crystallize in the monoclinic lattice with space group P21 with a carboxylate bidentate-bridging coordination mode of the organic ligands Pro and Hyp (with NH2+ and COO- groups in zwitterionic form). Both complexes have a distorted seesaw (C2v) geometry around one silver(I) ion with τ4 values of 58% (AgPro) and 51% (AgHyp). Moreover, the results of spectral and thermal analyses correlate with the structural ones. 1H and 13C NMR spectra confirm the complexes species' presence in the DMSO biological testing medium and their stability in the time range of the bioassays. In addition, molar conductivity measurements indicate complexes' behaviour like 1 : 1 electrolytes. Both complexes showed higher or the same antibacterial activity against Bacillus cereus, Pseudomonas aeruginosa and Staphylococcus aureus as AgNO3 (MIC = 0.063 mM) and higher than silver(I) sulfadiazine (AgSD) (MIC > 0.5 mM) against Pseudomonas aeruginosa. In addition, complex AgPro exerted a strong cytotoxic effect against the tested MDA-MB-231 and Jurkat cancer cell lines (IC50 values equal to 3.7 and 3.0 μM, respectively) compared with AgNO3 (IC50 = 6.1 (5.7) μM) and even significantly higher selectivity than cisplatin (cisPt) against MDA-MB-231 cancer cell lines (SI = 3.05 (AgPro); 1.16 (cisPt), SI - selectivity index). The binding constants and the number of binding sites (n) of AgPro and AgHyp complexes with bovine serum albumin (BSA) were determined at four different temperatures, and the zeta potential of BSA in the presence of silver(I) complexes was also measured. The in ovo method shows the safety of the topical and intravenous application of AgPro and AgHyp. Moreover, the complexes' bioavailability was verified by lipophilicity evaluation from the experimental and theoretical points of view.

High-pressure polymorph of Co3P2O8: phase transition to an olivine-related structure.

The monoclinic polymorph of Co3P2O8 (space group P21/c), isomorphic to farringtonite (Mg3P2O8) type orthophosphates, was studied up to 21 GPa using synchrotron powder X-ray diffraction and density-functional theory simulations to investigate the influence of pressure in the crystal structure. This study revealed a pressure induced structural phase transition for monoclinic cobalt phosphate, Co3P2O8, and the details of crystal structure of the new high-pressure polymorph were delineated. The evolution of XRD pattern with pressure indicate that the onset of a phase transition occurs around 2.90(5) GPa, and the low- and high- pressure phases coexist up to 10.3(1) GPa. The high-pressure phase also has a monoclinic lattice (space group P21/c), and a discontinuous change of unit-cell volume of about 6.5% occurs at the transition. A reorganization of atomic positions with a change in the cobalt coordination sphere occurs in the phase transition. Notably, the high-pressure polymorph has a defect-olivine-type structure like chopinite-type orthophosphates. Using a third-order Birch-Murnaghan equation of state, the bulk moduli of the low pressure (LP) phase (75(2) GPa) and high-pressure (HP) phase (92(2) GPa) were determined. For the low-pressure polymorph, the principal axes of compression and their compressibility were also determined. Density-functional theory calculations also provided the frequencies of Raman- and infrared-active modes which can be used for mode assignment in future experiments.

Synthesis, Characterization and Antibacterial Properties of Complex [Ag(SCN)(2-NH2py)

The reaction of AgSCN with 2-aminopyridine in ammonia solution produces the colorless crystal of catena-poly [Ag(SCN))(C6H5N2)]n. The crystals were characterized by FTIR analysis and single crystal X-Ray diffraction. The silver(I) ion bind to one N atom of 2-aminopyridine, one N atom of thiocyanate and two S atoms of two thiocyanates to form a pseudo-tetrahedral complex. The presence of thiocyanates bridge ligand give an one-dimensional polymer. Complex [Ag(SCN)(2-NH2py)] crystallizes in monoclinic lattice and P21 space group with a=9,122(3) Å, b=4,1506(15) Å, c=11,269(4) Å, α= γ= 90°, β= 109,214(8)°, R= 0,0287. Intermolecular hydrogen bonds between amino group and thiocyanate NH-H…N-CS (2.389 Å) are also found in this structure. In vitro antibacterial screening complex was evaluated against two bacteria (Escherichia coli and Staphylococcus aureus). The results show that complex has higher antibacterial activity than 2-aminopyridine and KSCN. This is due to central ion and the ability of the ligand to interact with membrane proteins.

Structure of Bi2Rh3Se2 above and below charge density wave transition determined by Bi Lα and Lγ X-ray fluorescence holography.

The local structure of a two-dimensional layered material, Bi2Rh3Se2, in which superconducting (SC) and charge-density wave (CDW) states coexist, was investigated using Bi Lα and Lγ X-ray fluorescence holography (XFH). The crystal of Bi2Rh3Se2 adopts a monoclinic lattice with a space group of C2/m (No. 12) at room temperature; however, the structure below the CDW transition (∼240 K) is still unclear because of the difficulty in analyzing single-crystal X-ray diffraction. Therefore, information on the crystal structure below 240 K is significant to fully investigate the relationship between the SC and CDW states. Precisely, the value of β has not been definitely determined, i.e., β ∼ 90° or ∼134° is still unclear. Therefore, the crystal structure above 240 K is still under discussion. In this study, we attempted to determine the crystal structure at 300 and 200 K by comparing the atomic images reconstructed from Bi Lγ holograms with images simulated based on crystal structure models. A Bi Lα hologram was also exploited to determine suitable atomic locations by comparison with the simulated ones. The atomic image simulated with the crystal structure of Bi2Rh3S2 below the structural phase transition temperature reproduced well the experimental atomic image at 200 K. Specifically, the line profiles of the reconstructed images at 300 and 200 K, which exactly reflect the intensity of the atomic spots, clearly indicate the structural variation above and below the CDW transition temperature, i.e., the supercell structure is suggested as the atomic location for Bi2Rh3Se2 below the CDW transition temperature.