Crystal Data Research Articles

Structural nature of pyroelectric effect revisited: Experimental and theoretical studies of synthetic Ni,Al - rich tourmaline

Tourmaline, the first pyroelectric material discovered, is also a promising borosilicate material with non-linear optical and luminescence properties, high thermal stability, high hardness and variable chemical composition. The structural nature of pyroelectricity in tourmaline is a subject of scientific debate since it requires precise structural studies and measurements at elevated temperatures. Here, an in situ high temperature single-crystal and powder X-ray diffraction studies (up to ∼1000 °C) and the direct pyroelectric measurements (up to ∼200 °C) of synthetic Ni, Al-rich tourmaline were performed. The pyroelectric coefficient was calculated from the structural data. The results demonstrate that polyhedra XO9, YO6 and ZO6 exert the greatest influence on the pyroelectric effect. The pyroelectric coefficient of tourmaline is practically independent of boron-oxygen triangles and silicon-oxygen tetrahedra. The primary pyroelectric coefficient of tourmalines could be calculated from single crystal structural data. This study contributes to the synthesis of tourmalines with the required pyroelectric properties and may be used for the study of the nature and properties of other pyroelectric materials.

Synthesis and Characterization of Lithium Pyrocarbonate (Li2[C2O5]) and Lithium Hydrogen Pyrocarbonate (Li[HC2O5]).

The anhydrous pyrocarbonate and the first hydrogen pyrocarbonate Li[HC2O5] have been synthesized in a laser-heated diamond anvil cell at moderate pressures ( GPa). The structures of the two compounds have been obtained from single crystal X-ray diffraction data. Raman spectroscopy and DFT calculations have been employed to further characterize their structure-property relations. The present results significantly enlarge the group of inorganic pyrocarbonates by the discovery of the hydrogenated pyrocarbonate anion Li[HC2O5]-. In the structure of Li[HC2O5] there is a symmetric O-H-O arrangement at high pressures, which converts to a conventional O-H O hydrogen bond upon pressure release.

Interpretation of mechanical properties gradient in laser-welded joints: Experiments and grain morphology-dependent crystal plasticity modeling

The grain size and morphology of laser welds show a gradient distribution, leading to variations in mechanical properties. This study proposes a microscopic crystal plasticity constitutive (CPC) model to examine the effect of ER4047 welding wire on the mechanical properties of laser-welded aluminum alloy joints. A finite element model updating strategy was used to fully invert the morphological mechanical parameters, marking a significant advancement. This study combines mesoscale electron backscatter diffraction (EBSD) observations with macroscopic uniaxial tensile tests to obtain crystal plasticity finite element analysis and strain field data from digital image correlation. The mechanical property gradient of the welded joints was systematically analyzed from a crystal perspective. The CPC parameters were inverted for different grain sizes and morphologies. The study found that using ER4047 welding wire significantly enhanced the mechanical properties of the welded joints, especially in the welding zone. As grain size increased, the yield strength of the material decreased, while the hardening modulus increased. Additionally, the cast characteristics of columnar crystal morphology reduced both yield strength and hardening modulus.

Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One

A novel heterocyclic compound named (Z)-5-(4-nitrobenzylidene)-3-N(3-chlorophenyl)-2-thioxothiazolidin-4-one (NCTh) was synthesized and analyzed using various techniques, including single crystal X-ray diffraction, FT-IR, UV-Vis, NMR spectroscopy, and mass spectral data methods. NCTh was observed to crystallize in the triclinic crystal system P-1 space group. To validate the experimental findings, density functional theory (DFT) calculations were performed using the B3LYP functional with the 6-311 G(d,p) basis set. The results indicated good agreement in geometrical parameters between the experimental and theoretical outcomes. The study also calculated HOMO-LUMO energies, molecular electrostatic potential (MEP), and global chemical reactivity descriptors to evaluate the compound’s reactivity. Additionally, the study conducted reduced density gradient and Hirshfeld surface analyses to reveal attractive, repulsive, and van der Waals strong and weak interactions. The calculation of thermodynamic parameters was also included. The study focused on investigating the nonlinear optical (NLO) properties of NCTh, which were characterized through key parameters such as the electric dipole moment (µ), polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ). These properties provide insights into the material’s potential applications in optical and photonic technologies. Additionally, a molecular docking study was performed to further explore the structure-activity relationship, particularly in a biological context. The docking results revealed a strong ligand-protein interaction, with a binding energy of −10.3 kcal/mol, indicating significant affinity. Moreover, the inhibition constant (Ki) was calculated to be 0.0281 μM, suggesting a highly potent interaction, which could be relevant for drug design or biochemical applications.

Synthesis and Structure of Novel Hybrid Compounds Containing Phthalazin-1(2H)-imine and 4,5-Dihydro-1H-imidazole Cores and Their Sulfonyl Derivatives with Potential Biological Activities.

A novel hybrid compound-2-(4,5-dihydro-1H-imidazol-2-yl)phthalazin-1(2H)-imine (5) was synthesized and converted into di-substituted sulfonamide derivatives 6a-o and phthalazine ring opening products-hydrazonomethylbenzonitriles 7a-m. The newly prepared compounds were characterized using elemental analyses, IR and NMR spectroscopy, as well as mass spectrometry. Single crystal X-ray diffraction data were collected for the representative compounds 5, 6c, 6e, 7g, and 7k. The antiproliferative activity of compound 5, sulfonyl derivatives 6a-o and benzonitriles 7a-m was evaluated on approximately sixty cell lines within nine tumor-type subpanels, including leukemia, lung, colon, CNS, melanoma, ovarian, renal, prostate, and breast. None of the tested compounds showed any activity against the cancer cell lines used. The antioxidant properties of all compounds were assessed using the DPPH, ABTS, and FRAP radical scavenging methods, as well as the β-carotene bleaching test. Antiradical tests revealed that among the investigated compounds, a moderate ABTS antiradical effect was observed for sulfonamide 6j (IC50 = 52.77 µg/mL). Benzonitrile 7i bearing two chlorine atoms on a phenyl ring system showed activity in a β-carotene bleaching test (IC50 = 86.21 µg/mL). Finally, the interaction AGE/RAGE in the presence of the selected phthalazinimines 6a, 6b, 6g, 6m, and hydrazonomethylbenzonitriles 7a, 7c-g, and 7i-k was determined by ELISA assay. A moderate inhibitory potency toward RAGE was found for hydrazonomethylbenzonitriles-7d with an electron-donating methoxy group (R = 3-CH3O-C6H4) and 7f, 7k with an electron-withdrawing substituent (7f, R = 2-Cl-C6H4; 7k, R = 4-NO2-C6H4).

Synthesis, Characterizationand Antibacterial Activity Studyof Para-substituted Derivatives of N -benzyl-3-methylbuten-2-enamides.

In order to deeply explorethe effect of para-substituentson the antibacterial activity ofN-benzyl-3-methylbuten-2-enamidederivatives,we elaborately synthesizedthreesuchpara-substituted derivatives(compounda: N-(4-hydroxybenzyl)-3-methylbut 2-enamide;compoundb:N-(4-isobutoxybenzyl)-3-methylbut-2-enamide;compoundc:N-(4-isopropoxybenzyl)-3-methylbut-2-enamide),of which thestructures were determined by ways of single crystal X-ray diffraction data analysis mainly. The antibacterial performance experiments showed thatcompounds a, band cwere evaluated for their antibacterial (Escherichia coli, Staphylococcus aureus,andEnterobacter aerogenes)activities.Among them, compounds a, band chavean effective antibacterial reagents forE.coliexhibiting MIC values of 0.01,0.01 and0.01g/mL, respectively, but inactive for E. aerogenes.In addition, compounds band chave better activity than compounda against S. aureuswithMIC values of 0.01 and0.02g/mL.These results provide an important basis for further study of the antibacterial properties and structure-activity relationship of these compounds, and are expected to provide valuable reference for the development of new antibacterial drugs.

Ca3[C2O5]2[CO3] is a pyrocarbonate which can be formed at p, T-conditions prevalent in the Earth’s transition zone

Understanding the fate of subducted carbonates is a prerequisite for the elucidation of the Earth’s deep carbon cycle. Here we show that the concomitant presence of Ca[CO3] with CO2 in a subducting slab very likely results in the formation of an anhydrous mixed pyrocarbonate, Ca3C2O52CO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{\\rm{Ca}}}}}_{3}{\\left[{{{{\\rm{C}}}}}_{2}{{{{\\rm{O}}}}}_{5}\\right]}_{2}\\left[{{{{\\rm{CO}}}}}_{3}\\right]$$\\end{document}, at moderate pressure ( ≈ 20 GPa) and temperature ( ≈ 1500 K) conditions. We show that at these conditions Ca3C2O52CO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{\\rm{Ca}}}}}_{3}{\\left[{{{{\\rm{C}}}}}_{2}{{{{\\rm{O}}}}}_{5}\\right]}_{2}\\left[{{{{\\rm{CO}}}}}_{3}\\right]$$\\end{document} can be obtained by reacting Ca[CO3] with CO2 in a laser-heated diamond anvil cell. The crystal structure was obtained from synchrotron-based single crystal X-ray diffraction data. Density Functional Perturbation Theory calculations in combination with experimental Raman spectroscopy results unambiguously confirmed the structural model. The crystal structure of Ca3C2O52CO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{\\rm{Ca}}}}}_{3}{\\left[{{{{\\rm{C}}}}}_{2}{{{{\\rm{O}}}}}_{5}\\right]}_{2}\\left[{{{{\\rm{CO}}}}}_{3}\\right]$$\\end{document} is characterized by the presence of CO32−\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\left[{{{{\\rm{CO}}}}}_{3}\\right]}^{2-}$$\\end{document}- and C2O52−\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\left[{{{{\\rm{C}}}}}_{2}{{{{\\rm{O}}}}}_{5}\\right]}^{2-}$$\\end{document}-groups. The results presented here imply that the formation of Ca3C2O52CO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{\\rm{Ca}}}}}_{3}{\\left[{{{{\\rm{C}}}}}_{2}{{{{\\rm{O}}}}}_{5}\\right]}_{2}\\left[{{{{\\rm{CO}}}}}_{3}\\right]$$\\end{document} needs to be taken into account when constructing models of the deep carbon cycle of the Earth.

Investigation of pivalic acid-derived organotin(IV) carboxylates: Synthesis, structural insights, interaction with biomolecules, and computational studies

Herein, six homoleptic and heteroleptic tri-organotin(IV) complexes (1–6) of pivalic acid (HL) were synthesized using 2,2′-bipyridine (bipy) and organotin(IV) chlorides, with a general formula of R3SnL/R3SnLbipy, where R = CH3, C4H9, and C6H5. The structure of the complexes was established in the solid phase via FT-IR spectroscopy and in solution through multinuclear NMR spectroscopy. The variety of coordination modes was implemented by the carboxylate group of pivalic acid, which is reflected in the FT-IR data and also supported by the single crystal XRD analysis for complex 5. The single crystal data revealed the presence of a five-coordinated distorted trigonal bipyramidal geometry for complex 5. The structural and electronic details of the complexes were also evaluated by the application of density functional theory through the Lanl2DZ basis set. The ability of complexes to inhibit the AChE and BChE was assessed in vitro as well as theoretically through molecular docking studies and the results were promising. The complexes 4 and 5 showed high inhibitory potency and could be a potential drug candidate. The DNA binding mode of the complexes was studied using UV–Vis spectroscopy and cyclic voltammetry. The findings revealed that these complexes readily intercalate into DNA via a spontaneous process. Additionally, an effective binding of the complexes with surfactant cetyl trimethyl ammonium bromide (CTAB) through a spontaneous process also proved them valuable in pharmacology.

Synthesis of Tetrahydrocarbazole-Tethered Triazoles as Compounds Targeting Telomerase in Human Breast Cancer Cells

Telomere shortening and the induction of senescence and/or cell death may result from inhibition of telomerase activity in cancer cells. Herein, the properties of carbazole–triazole compounds targeting telomerase in human breast cancer cells are explored. All derivatives were evaluated for loss of viability in MCF-7 breast cancer cells, with compound 5g identified as the most potent within the examined series. Green synthesis was employed using water, a reusable nano-Fe2O3-catalyzed reaction, and an electrochemical method for the synthesis of tetrahydrocarbazole and triazoles. The crystal data of compound 4 is also reported. Furthermore, in silico analysis predicted that compound 5g may target human telomerase. Molecular docking analysis of compound 5g towards hTERT predicted a binding affinity of −6.74 kcal/mol. In flow cytometry assays, compound 5g promoted apoptosis and cell cycle arrest in the G2-M phase. Finally, compound 5g inhibited the enzymatic activity of telomerase in human breast cancer cells. In conclusion, a green synthesized series of carbazole–triazoles that target telomerase in cancer cells is reported.

Deconvolution of light- and heavy-hole contributions to measurements of the temperature-dependent Hall effect in zincblende copper iodide

This study presents a detailed experimental investigation of conductivity and Hall effect measurements in copper iodide (CuI), which is complemented by density-functional theory and Boltzmann-transport calculations. We have evaluated the temperature dependence of the transport data of solution-grown bulk single crystals, textured thin films grown by pulsed laser deposition, and additional data published in the literature. The density of compensating donorlike defects is determined from fits comprising ionized-impurity scattering. This is considered for determining acceptor densities and corresponding activation energies. In the course of this investigation, meticulous attention has been paid to the intricate interplay between light-hole and heavy-hole contributions, as well as the experimental values observed in zincblende CuI. This study has yielded two distinct ionization energies for acceptors in unintentionally doped CuI, with values of EI,1=95 meV and EI,2=330 meV, respectively. Published by the American Physical Society 2024

Identification, structural revision and biological evaluation of the phyllocladane-type diterpenoids from Callicarpa longifolia var. floccosa

Phyllocladane-type diterpenoids represent a rare group of tetracyclic diterpenes. Two diterpenoids (1 and 2) were extracted from Callicarpa longifolia var. floccosa, along with the Chemically synthesized derivatized compound 3. The crystal data for compound 1 were first reported in this study, and compound 2 was identified as a novel phyllocladane-type diterpenoid. In addition, calliterpenone monoacetate was previously erroneously reported as compound 2. We corrected the structure of calliterpenone monoacetate to 2a by X-ray diffraction, NMR calculations, and chemical synthesis, as well as the TDDFT-ECD method. At the same time, the antitumor activity of compounds 1 and 2 was studied.

Comparison of the Young’s modulus of the lead free solder alloy Sn-Ag3.8-Cu0.7 determined by hot tensile tests, ultrasonic measurements and [formula omitted]-Sn single crystal calculations

Sn-based solders are known for their tendency to form coarse grained microstructures. In combination with the high elastic anisotropy of β-Sn, the overall elastic properties and their interpretation require a careful discussion of the structure–property-relationship as elastic constants are often important input parameters for creep or fatigue models. This study therefore investigates the influence of microstructure and testing method on the Young’s modulus E for the widespread lead free solder alloy Sn-Ag3.8-Cu0.7 (SAC387) using bulk specimens. Due to its already high homologous temperature at room temperature (Thom≈ 0.6 = T/Tm for Tm being the melting temperature), hot tensile tests generally bear the risk of superimposed creep deformation. Mechanical testing becomes even more challenging, since yield strengths are usually low for these alloys. Consequently, in addition to the hot tensile tests executed for the engineering strain rate ϵ̇e=1⋅10−3 s−1, two supplemental methods are used to determine the Young’s modulus comprising of the dynamic resonance frequency measurement and the calculation of the Young’s modulus based on single crystal compliance data of the majority phase β-Sn.Young’s moduli yielded from dynamic resonance frequency measurement and calculations based on single crystal compliance data showed comparable results of (E35 °C≈ 55 GPa, E80 °C≈ 51 GPa and E125 °C≈ 48 GPa). Hot tensile tests showed similar data with the largest deviation at 80 °C, where E80 °C≈ 53 GPa was determined. These absolute values and their temperature dependence can be attributed to the microstructure of the cast specimens which show a general preferred orientation of β-Sn grains close to <110> after analysis via electron backscattered diffraction (EBSD). A comparison with literature data revealed significant differences in the Young’s moduli which are likely to be attributed to differences in the preferred orientation of β-Sn grains.

Review on Nickel Nitride Composite Coatings

Abstract Nickel based composite coating has been widely used in many field applications such as wear and corrosion resistance since it is possible to improve its properties by depositing a variety reinforcement and process parameters. In this work, a variety of reinforced nitride particles such as TiN, AlN and Si were used to enhance the microstructure, mechanical and oxidation properties of nickel nitride composite coating in improving the coating density and surface morphology. The electrodeposition method was used to develop the composite coating with variety process parameters including temperature and current density. The coating stress was calculated from crystal structure data to investigate its involvement in the mechanical properties of coatings. The high temperature oxidation behavior of nickel nitride composite coatings was studied by heating process. The review highlights the reinforced nitride particles and process parameters improve the hardness and wear resistance of nickel based composite coating, however, the improvement also involves the coating stress. From study result of high temperature oxidation process, it obtained that the aluminum oxide remains within the coating indicating its role play in protecting substrate from corrosion. Experimental study on surface modification and microstructure of nickel based composite coating are highly expected and meet a great challenge for different applications with superior mechanical and tribological properties.

Relaxometric properties and biocompatibility of a novel nanostructured fluorinated gadolinium metal-organic framework.

A novel Gd-MOF based on tetrafluoro-terephthalic acid has been synthesized and its structure has been solved using X-ray single crystal diffraction data. The compound, with the formula [Gd2(F4BDC)3·H2O]·DMF, is isostructural with other Ln-MOFs based on the same ligand and has been recently reported. Its crystals were also reduced to nanometer size by employing acetic acid or cetyltrimethylammonium bromide (CTAB) as a modulator. The relaxometric properties of the nanoparticles were evaluated in solution by measuring 1H T1 and T2 as a function of the applied magnetic field and temperature. The biocompatibility of Gd-MOFs was evaluated on murine microglial BV-2 and human glioblastoma U251 cell lines. In both cell lines, Gd-MOFs do not modify the cell cycle profile or the activation levels of ERK1/2 and Akt, which are protein-serine/threonine kinases that participate in many signal transduction pathways. These pathways are fundamental in the regulation of a large variety of processes such as cell migration, cell cycle progression, differentiation, cell survival, metabolism, transcription, tumour progression and others. These data indicate that Gd-MOF nanoparticles exhibit high biocompatibility, making them potentially valuable for diagnostic and biomedical applications.

On the spectroscopy of Te4+ and other ns2 ions in solids

We show that the energy of the s2 → s1p1 transitions (1S0 → 3P1 and 1S0 → 1P1) of Te4+ in solids is reproduced using the model that was introduced earlier for other s2 cations like Tl+, Sn2+, Pb2+, Sb3+ or Bi3+ in up to 236 compounds. This model is based on the calculation of the nephelauxetic function he at the crystal site occupied by the s2 cation in the solid. This calculation is today achievable in a routine manner from crystal structure data. Concerning Bi3+, the model was applied to 1S0 → 3P1 transitions only. It is extended here to 1S0 → 1P1 transitions. We also show that the energies of these transitions can be approximated from the charge carried by the s2 cations in the compounds and a parameter accounting for the degree of covalency of the cation-ligand binding.

Temperature-dependent diffraction studies on the stannides Sr3Rh4Sn4, Sr3Ir4Sn4 and Sr2.43Eu0.57Ir4Sn4

Abstract The stannides Sr3Rh4Sn4 and Sr2.43Eu0.57Ir4Sn4 (Na3Pt4Ge4-type, space group I 4 ‾ $\overline{4}$ 3m) were synthesized by induction-melting of the elements in sealed tantalum tubes followed by an annealing sequence to increase the crystallinity. Their polycrystalline samples were characterized by powder X-ray diffraction and the structures were refined from single crystal X-ray diffractometer data. The basic building units are [Rh4Sn4] respectively [Ir4Sn4] stellae quadrangulae which condense to rigid three-dimensional networks. A striking crystal chemical feature of the Na3Pt4Ge4-type phases are pronounced anisotropic displacements of the divalent cations. Additional structure refinements of Sr3Rh4Sn4 and Sr2.43Eu0.57Ir4Sn4 and the previously reported stannide Sr3Ir4Sn4 at 90 K reveal less anisotropic behavior in going to lower temperatures.

Ternary gallide Zr7Pd7–xGa3+x (0 ≤ x ≤ 1.8): Synthesis, crystal and electronic structures

The new ternary compound Zr7Pd7-xGa3+x (0 ≤ x ≤ 1.8) was synthesized by arc melting the elements under argon and subsequent annealing the ingots at 870 K for 720 h. The polycrystalline samples were characterized by powder X-ray diffraction (XRD) and the crystal structure of the compound was determined from single crystal X-ray diffraction data. Zr7Pd7Ga3 crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting statistical mixtures of palladium and gallium atoms on three crystallographically independent nickel sites (oS68, Cmce, a = 12.997(3), b = 9.623(2), c = 9.630(2) Ǻ, Z = 4, R1 = 0.033, wR2 = 0.067 for 719 unique reflections with Io> 2σ(Io) and 48 refined parameters). The crystal structure of Zr7Pd7Ga3 is represented by a 3D Pd–Ga framework built of sinusoidal layers of Pd and Ga stacking along the b axis sandwiching the Zr atoms. The homogeneity range of the compound Zr7Pd7–xGa3+x has been refined from powder XRD and EDX data: 0 ≤ x ≤ 1.8; variation of the lattice parameters is the following: a = 13.0174(8)–12.904(3), b = 9.6306(8)–9.559(8), c = 9.6348(8)–9.700(5) Å. Electronic structure calculations have been performed for an idealized model Zr7Pd10 as well as a model compound Zr7Pd6.5Ga3.5 revealing that the Ga-free Zr7Pd10 is significantly destabilized by strong Pd–Pd anti-bonding interactions. Substitution of Pd by Ga reduces those, stabilizing Zr7(Pd,Ga)10 which features strong heteroatomic bonding between Zr and the Pd/Ga substructure, putting it into the class of polar intermetallics.

Development and Evaluation of Flurbiprofen-Ferulic Acid Co-crystal With Enhanced Solubility and Dissolution Rate.

Flurbiprofen, a BCS class II NSAID, was combined with GRAS molecules to create new co-crystal forms using crystal engineering techniques such as solvent drop grinding and evaporation. Analysis with XRD, DSC, and FTIR confirmed purity and co-crystal formation. X-ray crystal data revealed hydrogen bonding and interactions, while DSC showed changes in thermal behavior. The co-crystals, particularly the flurbiprofen-ferulic acid co-crystals, had increased solubility and faster dissolution than pure drug.

Synthesis and crystal structure of acentric anhydrous beryllium carbonate Be(CO3).

The anhydrous alkaline earth metal carbonate Be(CO3) was synthesized in a laser-heated diamond anvil cell at moderate pressures and temperatures (20(2) GPa and 1500(200) K) by a reaction of BeO with CO2. It crystallizes in the acentric, trigonal space group P3121 with Z = 3. The crystal structure was obtained from synchrotron single crystal X-ray diffraction data and confirmed by density functional theory-based calculations in combination with Raman spectroscopy. Second harmonic generation measurements were employed to verify the acentric space group symmetry. The crystal structure of Be(CO3) is characterized by the presence of isolated [CO3]2--groups and BeO4-tetrahedra. This is a new structure type and such a topology has not been observed in carbonates before. Be(CO3) can be recovered to ambient conditions and is not undergoing a phase transition during decompression.

Bayesian modelling of multiple plasma diagnostics at Wendelstein 7-X

Abstract Inference of electron density and temperature has been performed using multiple, diverse sets of plasma diagnostic data at Wendelstein 7-X. Predictive models for the interferometer, Thomson scattering and helium beam emission spectroscopy (He-BES) systems have been developed within the Minerva framework and integrated into a unified model. Electron density and temperature profiles are modelled using Gaussian processes. Calibration factors for the Thomson scattering system and predictive uncertainties are considered as additional unknown parameters. The joint posterior probability distribution for the electron density and temperature profiles as well as Gaussian process hyperparameters and model parameters is explored through a Markov chain Monte Carlo algorithm. Samples from this distribution are numerically marginalised over the hyperparameters and model parameters to yield marginal posterior distributions for the electron density and temperature profiles. The profile inferences incorporate various data combinations from the interferometer and Thomson scattering as well as constraints at the limiter/divertor positions through virtual observations or edge data from He-BES. Additionally, the integration of x-ray imaging crystal spectrometer data into the model for ion temperature profiles is presented. All profiles presented in this study are inferred with optimally selected hyperparameters and model parameters by exploring the joint posterior distribution, inherently applying Bayesian Occam’s razor.