DGK conference 2022
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Multiple Edge Anomalous Diffraction (MEAD) was used to determine the cation order of Cu2FeSnS4, Cu2GaGeS4, Cu2ZnSnSe4, Cu2ZnSiSe4 and Cu2ZnGeSe4 quaternary chalcogenide semiconductors, which crystallize in either kesterite, stannite or wurtz-kesterite type structure.
Speaker: Daniel Többens (Helmholtz-Zentrum Berlin für Materialien und Energie (HZB)) -
Here, we used Brillouin spectroscopy to determine the sound velocities and elasticity of dolomite-ankerite solid solutions along the CaFexMg1-x(CO3)2 join (x = 0.05, 0.63) at ambient conditions to evaluate the effect of Fe on the elastic properties. The presence of 63 mol% of the CaFe(CO3)2 component in dolomite-ankerite solid solutions, leads to a lowering of the acoustic velocities (-8% for vp and -13% for vs), bulk modulus K (-10%), and shear modulus G (-13%), compared to pure dolomite.
Speaker: Lea Pennacchioni (Goethe University) -
We will present the synthesis, crystal structure, thermal expansion, Raman spectra and heat capacity of Ca-guanidinium formate ([C(NH$_2$)$_3$][Ca(HCOO)$_3$]), a new member of the family of metal-organic perovskites. Ca-guanidinium formate shows an extraordinary strong negative thermal expansion between 100 K and 400 K within the crystallographic (001) plane. Perpendicular to this plane, along $\mathbf{a}_3$, the crystal structure expands with increasing temperature very strongly.
Speaker: Eiken Haussühl -
Binary vanadium oxides have attracted considerable attention due to their electronic and magnetic properties. We studied V2O5 and V6O13, two members of the Wadlsey phase series, under high pressure with single crystal diffraction in diamond anvil cells and under HP-HT conditions in situ using a multi anvil press.
Speaker: Viliam Hakala (Forschungszentrum Jülich GmbH) -
Coordination polymer [Cu(2,3-pdc)H2O]n was obtained by solvothermal synthesis in a Berghof BF100 pressure reactor using QUIN (quinolinic Acid) and Cu(HSO3)2 as substrates. The resulting compound crystallizes in triclinic system, in a space group of , with a = 7.434(3) Å, b = 7.523(4) Å, c = 7.881(3) Å, α = 62.68(5)o, β = 79.02(5)o, γ = 78.90(5)o, V = 381.5(3) Å3, Z = 2.
Speaker: Andrzej Kochel (University of Wrocław, Faculty of Chemistry) -
Cu20Te11Cl2 is a new polymorphic Cu-ion conducting material with order-disorder phase transitions occurring at 288 and 450 K. The α-β-phase transition occurs via symmetry reduction from the hexagonal to the orthorhombic crystal system that is attended by twinning and additional quintuplication of the a- and duplication of the c-axis. The compound features dynamic disorder in the cation and statistical disorder in the anion substructure.
Speaker: Anna Vogel -
The novel material Cu3SeyTe1-y was synthesized and characterized crystalografically. The material behaves according to Vegard´s Law, indicating the formation of a solid solution in the range between 0.1 and 0.6. All compositions belong to the cubic space group Pm-3n according to single crystal X-Rax diffraction measurements. Ionic conduction and thermoelectric characterization are currently being analysed.
Speaker: Alfred Rabenbauer -
In this presentation, we will inform the scientific community as well as industrial customers about research possibilities and latest technical developments at the Powder Diffraction and Total Scattering Beamline P02.1 at PETRA III, DESY.
Speaker: Alba San Jose Mendez (DESY) -
The latest developments in optimization of clamp cells for neutron scattering at MLZ will be presented.
Speaker: Andrzej Grzechnik (RWTH Aachen) -
Within the last decade high-pressure studies have received an increase of interest. A major challenge in the field of high-pressure crystallography is the acquisition of data of sufficient quality and completeness for a successful structure determination. This presentation will be reviewing recent advances in hardware development and highlight the latest improvements in software, which help in tackling the problems with data acquisitions in high-pressure experiments using a Bruker D8 VENTURE.
Speaker: Jürgen Graf (Incoatec GmbH) -
Its about the crystal structure of the Chloride-Poor Oxosilicate Ce3Cl[SiO4]2
Speaker: Mr Ralf Jules Christian Locke (IAC Universität Stuttgart) -
Science communication is becoming an important aspect in today's sciences. It is evident that it is necessary for scientists not only to sit in their ivory towers and conduct research, but also to communicate this research interactively with other scientists and to involve the interested public in new scientific developments. Here it is not only important to bring research closer to adults and young people, but the involvement in current research should take place as early as possible.
Speaker: Dr Melanie Kaliwoda (MSM - LMU) -
Solid solutions (SS) are single multicomponent solid phases for which the constituent component ratio can vary in continuum. Along with the composition, also properties of solid solutions are modulated. The changes in composition are often accompanied by a continuous change in some physical and/or chemical properties (e.g., density, solubility, melting point), and more complex properties such as solid-state luminescence and phosphorescence properties, that are composition-dependent.
Speaker: Mr Kristaps Saršūns (University of Latvia, Faculty of Chemistry) -
The uncommonly used wavelength Cu K-beta showed significant improvement for the structural models of the metal-organic framework subgroup called 'sponge crystals'. The advantages towards the commonly used wavelength Cu K-alpha are a shorter wavelength and thus higher resolution with less elemental absorption and thus less background or sample decay. Cu K-beta also inherits no high-angle peak splitting. In this way, better crystallographic models can be obtained for the crystalline sponge method.
Speaker: Florian Meurer (DGK) -
Crystal structure of the complexes of carboxylated pillar[5]arene, a water-soluble macrocyclic host, with guanidine and amidine drugs (eg. alexidine and pentamidine) provide important information on the host-guest interactions and self-assembly in the solid state. Such complexes can potentially be used in the design of drug delivery systems.
Speaker: Helena Butkiewicz (Institute of Physical Chemistry Polish Academy of Sciences) -
Spin crossover compounds have been recognized as promising candidates, which exhibit large barocaloric effects. From the synchrotron structural data, the temperature dependence of the Fe-N distances can be used to determine the high spin fraction. Then by fitting the temperature dependence of the high spin fraction, we obtained the change in entropy, the change in enthalpy, and the cooperativity.
Speaker: Hend Shahed (FZj) -
We synthesized [Hpyz]$_4$[Sb$_{10}$I$_{34}$] (pyz = N$_2$C$_4$H$_4$), which features the largest discrete halogenido pentelate anion yet. Ions of this type with the general formula [Sb$_{2n}$I$_{3n+4}$]$^{4−}$ are known for $n$ = 1 - 5. With this series of compounds at hand we investigated the influence of the anion size on the optical band gap by experimental and theoretical means to shed some more light on the electronic structure of iodido antimonates close to the absorption edge.
Speaker: Jakob Möbs -
During the search for novel topological insulators, new fully and partially substituted pseudo one-dimensional compounds were discovered. Extensive investigations into the synthetic pathway via differential scanning calorimetry lead to the two subiodides of the type Bi$_2$[PtBi$_6$I$_{12}$]$_3$ being isolated and synthesized independently. The six weak inter-cluster bridges between the strands, in combination with the strong spin-orbit coupling, could lead to interesting non-trivial topology.
Speaker: Maria Annette Herz (Technische Universität Dresden) -
Transition-metal nitrides tend to form structures with variable compositions. The catalytic activity of cobalt molybdenum nitrides in ammonia synthesis is highly influenced by the composition of the catalyst. Three mixtures of cobalt(II) nitrate and ammonium heptamolybdate with a controlled molar ratio of Co:Mo (2:1, 1:1, 1:2) were prepared by simple mixing. The obtained mixtures were reduced under an ammonia atmosphere with a simultaneous collection of powder X-ray diffraction patterns.
Speaker: Mr Paweł Adamski (West Pomeranian University of Technology in Szczecin) -
The isothermal crystallization kinetics of hen-egg-white Lysozyme has been investigated by means of a time-resolved neutron diffraction experiment for almost 3 days, starting from a supersaturated solution of Lysozyme until the growth of crystals. The analysis of the small angle neutron scattering curves from the Lysozyme solution reports on the number of dissolved lysozyme molecules.
Speaker: Tobias Schrader -
The conversion of Bi$_2$W$_2$O$_9$ to H$_2$W$_2$O$_7$ via HCl treatment has been investigated with in-situ Raman spectroscopy and total scattering / PDF analysis. Previous reports on the selective leaching mechanism of the bismuth oxide interlayer could be verified on the basis of the atomic structure. Our study additionally reveals different rates for the interlayer break-down and subsequent realignment processes resulting in a loss of structural coherence and thus long-range order.
Speaker: Niels Lefeld (University of Bremen, Institute of Inorganic Chemistry and Crystallography, Bremen, Germany) -
The presented study focuses on the synthesis and characterization of three different perylene-based MOFs, for the investigation of photophysical energy transfer and its conversion to shed light on structure-property relationships. Photophysical characterization of the obtained materials showed characteristics of H-type aggregates being dominant. The solid-state structures as obtained by SC-XRD are presented and photophysical implications thereof as well as potential applications are discussed.
Speaker: Mr Simon Deger (TU München) -
A rare phenomenon inversion in mullite-type RAlGeO5 for R = Y, Sm – Lu
Speaker: Kowsik Ghosh (Uni Bremen) -
Verbindungen der Zusammensetzung $A_{49}$Ga$_{2}$Tl$_{108}$ ($A$ = K, Rb) mit Ga im Zentrum von Tl$_{12}$-Ikosaedern, die im K$_{49}$Tl$_{108}$-Strukturtyp kristallisieren. Die Strukturen lassen sich als hierarchische Varianten des Cr$_{3}$Si-Strukturtyps beschreiben, wobei die Ikosaeder die Si-Positionen besetzen, während sich einfach überkappte zentrierte hexagonale Antiprismen auf den Cr-Positionen befinden.
Speaker: Mr Bernard Lehmann -
A crystal engineering approach (salt formation, cocrystallization, etc.) has been applied toward the development of enantiomeric resolution protocols for pharmaceutical compounds.
Speaker: Paulo De Sousa Carvalho Júnior (Max Planck für Kohlenforschung) -
Monazite is being investigated as a host for long-term storage of radioactive waste, especially actinides. While trivalent cations can easily be incorporated via a simple substitution reaction the incorporation of tetravalent ions has proven difficult. Synthesis of the solid solution LaPO4 – Ca0.5Ce0.5PO4 has been attempted resulting in an unexpected non-linear change of lattice parameters. Possible causes for this behavior will be investigated via various analytical techniques.
Speaker: Theresa Lender -
Three unprecedented mixed anionic hydrides were synthesized. Here we present the first representatives of the materials classes of the phosphate, borate and lastly the sulfate hydrides. The compounds were analyzed by the means of X-ray and neutron diffraction. The abundance of Hydride next to the complex anions is proven by vibrational spectroscopy and 1H MAS NMR spectroscopy in combination with DFT-calculations, proving the unprecedented abundance of hydrides next to the complex oxoanions.
Speaker: Alexander Mutschke -
Mercury-rich amalgams serve as ideal candidates for the investigation of structure-property-relationships in polar intermetallic phases. Within this compound class, the Gd14Ag51 structure represents the aristotype of many binary mercury-rich amalgams. By single-crystal and synchrotron X-ray diffraction, we have characterised three new ternary amalgams. With each compound containing more than 100 atoms per unit cell, these structures possess high structural complexity.
Speaker: Mr Timotheus Hohl (LMU München) -
The correlation between thermal expansion, Debye temperature and the Lindemann criterion will be discussed
Speaker: Marius Wolpmann (Chemische Kristallographie fester Stoffe, Universität Bremen, Germany) -
Five metastable binary rare-earth trisilicides RESi3 (RE= Gd, Tb, Dy, Er, Tm) are synthesized by high-pressure high-temperature synthesis (9.5 GPa, 823-923 K). X-Ray powder diffraction data evidence that the crystal structure of the compounds is isotopic to that of CaGe3 and lattice parameters are refined. Magnetic measurements on DySi3 reveal Curie-Weiss paramagnetic behaviour and antiferromagnetic ordering at low temperatures.
Speaker: Teuta Neziraj -
Crystallographic fragment screening facilitates the identification of weak but efficient small molecules (fragments) while elucidating their binding mode and position. This enables structure-guided optimization of bound fragments into potent modulators. Here, the ~1000-fragment large F2X-Universal Library was screened against a spliceosomal protein-protein complex and resulted in hundreds of hits.
Speaker: Tatjana Barthel (Helmholtz-Zentrum Berlin) -
The nature of the H adsorption process on the SMoSe Janus layer (JL) is studied using DFT simulations. The Si doping leads to differential charges and hence increases H adsorption in JLs.
Speaker: Muthu Vallinayagam (TU Bergakademie Freiberg) -
Im Rahmen von Untersuchungen zur Rolle des Magnesiums in ternären Zinkiden und Cadmiden der schwereren Erdalkalimetalle wurden in den Titelsystemen die Mg/Zn-Phasenbreiten neuer Verbindungen des Th$_6$Mn$_{23}$-, Sr$_3$Mg$_{13}$-, Eu$_3$Mg$_{16}$-, CaCu$_5$/BaZn$_5$-, Th$_2$Zn$_{17}$/Th$_2$Ni$_{17}$- und des BaCd$_{11}$-Typs präparativ, röntgenographisch und bindungstheoretisch untersucht.
Speaker: Caroline Röhr (Universität Freiburg) -
A number of crystal structures of orthometalate A3MO4 reported in a cubic symmetry may be erroneously assigned. They belong to the orthorhombic K3NO4 structure type (space group Pnma). On the new compounds Cs3TaO4 and Cs3NbO4 we show parameters responsible for the wrong assignment, give an oversight over the known phases and discuss examples for structural phase transitions to a cubic modification.
Speaker: Irina Zaytseva (LMU München) -
YLID crystals have been used as test crystals for X-ray diffractometers. But, no charge density evaluation has been performed for this crystal. It is certainly more meaningful if we compare, e.g., hydrogen anisotropic displacement parameters and the residual density distribution to evaluate our diffractometer. So, for data quality evaluation of a diffractometer, quantum crystallographic procedures are helpful.
Speaker: Yaser Balmohammadi -
Synthesis and crystal chemistry new vacancy-ordered quadruple perovskite Rb4CuSb2Br12.
Speaker: Michael Daub -
Understanding the lithium intercalation into graphite is crucial for lithium ion batteries, however still incompletely understood.
To improve the understanding of the phase transition mechanism, we review published binary stage-1 GIC structures from the ICSD-database, fundamental structural aspects like bonding distances and packing arrangements and explore their symmetry relationships applying group-subgroup considerations. This will help in the analysis of measured diffraction data of LIBs.Speaker: Stefan Seidlmayer -
This research aims at the local structure characterization of carbon-nitrogen polymers which function as support materials for single-atom catalysts as well as the as-synthesized catalysts. Here, the focus lies on graphitic carbon nitride on which 1wt.% Pd was immoblized. Different structural and spectroscopic methods like pair distribution function analysis and X-ray photoelectron spectroscopy were applied in order to draw structure-performance relationships.
Speaker: Mrs Isabella Kappel -
Novel predicted and previously synthesized BaS phases have been calculated and subjected to extreme pressures. The structure-property relationship and in particular metalization of BaS has been investigated. Here, we present structure prediction, high-pressure effect, and properties investigation of superhard B6O. Finally, we show one unknown Cr2SiN4 compound calculated using a combination of the theoretical methods, and behavior under high pressure has been investigated.
Speaker: Dejan Zagorac -
Stable and metastable modifications inside of an ionic Ce-O-N compound with the compositions Ce2ON2 and Ce3O3N have been identified. The Ce2ON2 has been found as a best candidate with Ce4+ charge, even in the extreme conditions, [1,2] while Ce3O3N system is predicted for Ce3+ ions. Structure candidates for both compositions have been obtained after exploring the energy landscape for different pressure values and using empirical potentials.
Speaker: Dr Jelena Zagorac (INN Vinca, Belgrade, Serbia) -
Synthesis and characterization of indium-containing sillenite
Speaker: Md. Imran Hossain (Uni Bremen) -
This abstract is about covalently functionalized nanoparticles which are analyzed by in-depth NMR studies and HR-TEM. The particles carry an amino group which is converted to an azide, which was then used to bind functional ligands by copper-catalyzed alkyne-azide cycloaddition (CuAAC).
Speaker: Kai Klein -
Fragment based drug design of NSP3 domains from SARS-CoV2 with a focus on Plpro.
Speaker: Gian Luca Freiherr von Scholley
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Efficient reduction of 2D grazing-incidence X-ray Scattering (GIXS) data becomes more computational demanding with the increase of detector time-resolution and pixel number.
We present the In-Situ GIXS Heuristic Tool that allows for computationally efficient reduction of GIXS data, giving full access to the raw data while a first reduction can be done directly at the beamline.
Thus this tool enables a quick analysis of big in-situ and operando data sets in order to accelerate data processing.Speaker: Lennart Reb (TUM E13) -
With the recent launch of the XRDynamic 500 automated multipurpose powder X-ray diffractometer, Anton Paar has expanded its portfolio of high-performance X-ray analysis solutions which also includes SAXS instrumentation, non-ambient XRD attachments, X-ray sources, and X-ray optics.
This contribution will showcase the latest developments from Anton Paar in the fields of XRD and SAXS, including application examples to showcase the benefits for laboratory X-ray measurements.
Speaker: Andrew Jones (Anton Paar GmbH) -
We present a study of the maximum resolution of the PSC. As an example, a split position of La and Sr with $(0, 0, z = 0.3584)$ has been investigated in the potential high-T super-conductor La$_{0.5}$Sr$_{1.5}$MnO$_4$, I$_4$/mmm. Due to the difference in scattering power of La and Sr, a pseudosymmetric structure solution exists for approximately interchanged $z$-positions. Depending on the relative error of diffraction intensities, we present respective resolution limits for the split position.
Speaker: Dr Matthias Zschornak (TU Bergakademie Freiberg, IEP) -
At the FRM II neutron source in Garching near Munich the neutron single crystal diffractometer BIODIFF, a joint project of the Forschungszentrum Jülich and the FRM II, is dedicated to the structure determination of proteins. BIODIFF is designed as a monochromatic diffractometer and is able to operate in the wavelength range of 2.4 Å to about 5.6 Å. This allows to adapt the wavelength to the size of the unit cell of the sample crystal.
Speaker: Andreas Ostermann (Heinz Maier-Leibnitz Zentrum (MLZ), Technische Universität München) -
LDH-phases are forming lamellar layered crystal structures with positively charged main layers and negatively charged interlayers. These phases can generally be given as [Me(1-x)2+ Me(x)3+ (OH)2]x+ [A(x/y)y- · mH2O]x-. Additionally, Lithium (1+) can be incorporated in the structure instead of the metals (2+).
Speaker: Prof. Herbert Pöllmann (Universität Halle) -
Polycrystalline K3Cu3AlO2(SO4)4 can be successfully produced synthetically. The synthesized phase corresponds to alumoklyuchevskite, and is interesting as a spin liquid material for fundamental research of magnetism. The poster shows the results of the investigations with different characterization methods, i.e. powder x-ray diffraction (PXRD), electron dispersive x-ray analysis (EDX) and difference thermo analysis (DTA).
Speaker: Niclas Reitberger -
Using molten salt synthesis we were able to replace Ga in Mo2Ga2C.
Speaker: Catherine Fabienne Schweinle -
In our work we synthesized polycrystalline Rb3-xKxCu3AlO2(SO4)4 with varying Rb:K ratios. In the experiments we outlined the optimum growth conditions for Rb substituted alumoklyuchevskite synthesized from powder mixtures. First results suggest that Rb and K show a complete miscibility in the polycrystalline powder. In addition, O2 atmosphere is beneficial for building the synthesized phase. In accordance with literature, a change in magnetic properties was observed for different Rb:K ratios.
Speaker: Clemens Scheiblich (LMU) -
Here we report on the formation of hybrid perovskite methylammonium iodide (MAPbI3) from lead iodide and methylammonium iodide by thermal annealing as observed in situ. We applied in situ grazing-incidence wide-angle x-ray scattering (GIWAXS) to analyze phase and texture information in real-time with our python-based software tool INSIGHT.
Speaker: Manuel Reus (TUM E13) -
The results of the current study show the non-destructive quantification of lithium and electrolyte, their spatial distribution and concentration changes induced by cell fatigue. Combined experimental studies including electrochemistry, X-ray computed tomography and neutron diffraction independently reveal a direct correlation between losses of active lithium intercalated in the graphite anode and those of liquid electrolyte averaged over the volume.
Speaker: Dominik Petz -
In our recent investigation on MAPbCl3, we found that phase separation occurs in the orthorhombic low-temperature phase, depending on the graining intensity. For lightly ground batches, besides the orthorhombic phase "o1" (space group Pnma, a ≈ 11.2 Å, b ≈ 11.3 Å, c ≈ 11.3 Å) another orthorhombic phase "o2", which has the same space group Pnma as "o1", but a smaller crystal lattice (a ≈ 8.0 Å, b ≈ 11.3 Å, c ≈ 7.9 Å) was observed by us.
Speaker: Götz Schuck (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH) -
Pillarplexes are tubular supramolecular organometallic complexes containing macrocyclic NHC-ligands and eigth metal ions. The structural self-assembly of these motifs is predicted to be governed by non-covalent interactions between the pillarplex cation and its surrounding. Herein, we investigated possible non-covalent interactions with Full Interaction Maps, crystal structure analysis and Hirshfeld surface analysis.
Speaker: Alexandra Heidecker -
Previous Hirshfeld Atom Refinement approaches have used non-periodic calculations in order to obtain atomic form factors. We have implemented HAR on the basis of periodic PAW calculations and want to present details and results of this new approach.
Speaker: Paul Niklas Ruth (Institute of Inorganic Chemistry, University of Göttingen ) -
Molecular crystals are usually brittle. This fragility poses challenges for their application. Recently, mechanical flexibility in crystalline materials has been discovered. These materials can be divided into being plastically (irreversibly) or elastically (reversibly) bendable. Here we report 4-bromo-6-[(6-chloropyridin-2-ylimino)methyl]phenol (CPMBP) as a plastically bendable crystal and promising candidate for future waveguide technologies.
Speaker: Mr Torvid Feiler (Bundesanstalt für Materialforschung und -prüfung (BAM)) -
3D electron diffraction determines the electrostatic potential, which is dominated by the positively charged nuclei and affected by chemical bonds. We observe this effect from the refined coordinates of hydrogen atoms using the independent atom model, suggesting that aspherical atom models should be used.
Speaker: Paul Benjamin Klar -
Analysis of the crystallite size data with different approaches utilising X-ray diffraction might lead to ambiguous results. For this reason, the use of different analytical techniques is required to confirm the XRD analysis. In the presented study a nanocrystalline iron was also examined with transmission electron microscopy to compare complementary measurements of crystallite sizes.
Speaker: Aleksander Albrecht (West Pomeranian University of Technology in Szczecin) -
The formylglycine-generating enzyme (FGE) plays a key role in the posttranslational modification of the active site of all known human sulfatases. Previously crystallized structures of FGE are missing a surface loop that had to be cleaved off prior to crystallization. Here, we report the first crystallization of human FGE including this loop.
Speaker: Julia L. Kowal -
An epitaxial thin film of (LBMTO) was synthesized using pulsed laser deposition technique (PLD) with a desirable thickness of 95 nm. The film grown on SrTiO3 (0 0 1) substrates exhibited a paramagnetic-to-ferromagnetic second order phase transition at 291 K. The as-grown film displays a giant magnetoresisitance (GMR) up to 150% at room temperature under 5T applied magnetic field.
Speaker: Marwène OUMEZZINE (University of Monastir) -
To get further insight into electron spin interactions of at present intensely investigated quantum spin liquid materials, we decided to substitute Lu$^{3+}$ into NaYbS$_2$, which is one of the most promising candidates to host this unique magnetic ground state. In this contribution, we discuss the crystallographic aspects of this solid solution series and give an outlook on the evolution of the electron spin interactions, investigated by ESR spectroscopy and magnetization measurements.
Speaker: Ellen Häußler (Technische Universität Dresden) -
We have investigated the formation of single phase precious metal high entropy alloys such as Pt2AuCuNiSn by in situ powder diffraction at the high energy beamline P21.1 at DESY in Hamburg. We show that precious metal HEAs can be obtained at comparatively low temperature when Sn is included.
Speaker: Lena Marie Wedek -
In this work, we strive to investigate in how far a successful Hansen & Coppens multipole refinement with subsequent Bader QTAIM analysis of the only slightly disordered compound AlH2MeBOX can be achieved. Bis(benzoxazol‐2‐yl)methandid (BOX) ligands are a family of readily available ligands with easily customizable steric demand. Therefore, BOX ligands are a promising alternative to the ubiquitous NacNac ligands.
Speaker: Christian Köhler (Georg-August-Universität Göttingen) -
Syntheses with lanthanoid metals in glassy silica ampoules often tend to yield oxosilicates as by-products. Thus, the two presented silicates Pr$_2$O[SiO$_4$] and Sm$_2$O[SiO$_4$] were also obtained from different reactions including the elemental lanthanoids, but with other target compounds. Both crystallize isostructurally to the Ln$_2$O[SiO$_4$] series adapting the known A-type structure.
Speaker: Patrik Djendjur -
Cationic group 14 element(II) centers can be used as ligands in Ni(0) complexes keeping its Lewis acidic reactivity while being coordinated to the Ni(0) center. By introduction of a chelating phosphine arm the back bonding from the metal center is minimized due to constrained binding leading to highly Lewis acidic Ge(II) and Sn(II) centers. This is a promising discovery for potential applications in catalysis or challenging bond activation due to possible metal ligand cooperation (MLC).
Speaker: Philip Keil -
Copper(I)-based pillarplexes, supramolecular organometallic complexes (SOCs) with a tubular cavity and a high affinity for the incorporation of linear alkanes, are presented. These organometallic cavitands can incorporate diaminoalkanes and upon formation of a host–guest insertion complex and are readily transformed to [2]rotaxanes by amide formation in presence of a bulky benzoic anhydride. The structure of the assembly was elucidated by SC-XRD and is discussed along with its packing.
Speaker: Thomas Pickl -
Coordination polymer [Cu(2,3-pdc)H2O]n was obtained by solvothermal synthesis in a Berghof BF100 pressure reactor using QUIN (quinolinic Acid) and Cu(HSO3)2 as substrates. The resulting compound crystallizes in triclinic system, in a space group of , with a = 7.434(3) Å, b = 7.523(4) Å, c = 7.881(3) Å, α = 62.68(5)o, β = 79.02(5)o, γ = 78.90(5)o, V = 381.5(3) Å3, Z = 2.
Speaker: Andrzej Kochel (University of Wrocław, Faculty of Chemistry) -
The reaction of CH3NH2 with CH3NH3PbI3 leads to the formation of a yellow viscous liquid and colorless crystals. Our group was able to identify these crystals as [Pb(CH3NH2)6]I2, the first homoleptic lead-ammine complex. We herein report on the findings of the interactions of CH3NH2 with BX2 and CH3NH3BX3 (B = Pb, Sn; X = I, Br, Cl).
Speaker: Michael Krummer -
The double perovskite series with the formula Sr2Fe1-xNixTeO6 (x = 0, 0.25, 0.50, 0.75, and 1) has been synthetized in polycrystalline form by a conventional solid-state reaction process by heating to 1300 K in air. Their crystal structures were probed by means of X-ray diffraction at room temperature. Rietveld analysis revealed that all the compositions crystallize in monoclinic space group I2/m.
Speaker: Asmaa Zaraq (University of Bremen) -
Electron density studies on a recently published Cobalt Single-Molecule Magnet (SMM) were conducted to get a better insight in the origin of magnetical properties of this compound. The Electron density was obtained by X-ray diffraction and modelled with multipolar refinement.
Speaker: Mrs Katharina Rachuy (University of Göttingen) -
While the electronic structure of SrO and SrTiO3 is sufficiently clarified in literature, there is a lack of information concerning the Ruddlesden-Popper (RP) phases. In this work density functional theory is used to compute the electronic structure for the homologous series with 𝑛 = 0 - 3, ∞. The according band structures are presented and effective masses are given for the complete system. In addition, the calculations are consulted to discuss the thermodynamical stability of the RP phases.
Speaker: Christian Ludt -
Macrocyclic host molecules are versatile building blocks in the supramolecular chemistry and crystal engineering. We report here an aqueous self-assembly driven by complementarity in charge and symmetry between two families of charged macrocyclic hosts - cationic pillar[n]pyridiniums and anionic p-sulfonatocalix[4]arene. The crystallization in gel and liquid-liquid diffusion have been used to obtain suitable crystals build from mixed macrocycles for single crystal X-ray diffraction analysis.
Speaker: Mrs Kateryna Kravets (Institute of Physical Chemistry PAS) -
HoFeO3 is one of the most interesting representatives of the RFeO3 family with orthorhombic structure. We concentrated on the evolution of the magnetic order on Fe and Ho with external magnetic field applied along crystallographic c direction. Using the deflection and extrema points from different peaks the phase boundaries could be traced, resulting in a reach magnetic phase diagram with multiple phases.
Speaker: Aleksandr Ovsianikov -
On our poster we present the crystal structure and structure determination of Na7RbTl4, the first thernary phase in the ratio A:Tl 2:1. Na7RbTl4 yet is only the second known thallide which excusively contains isolated Tl48- Zintl anions beside the long-known Na2Tl reported by Hansen and Smith in 1967.During structure solution and refinement pseudomerohedral twinning was considered.
Speaker: Vanessa Schwinghammer -
We report several novel hybrid halogenobismuthates, specifically chlorobismuthates and iodobismuthates, which were synthesized to find possible acentric candidates for use as non linear optical materials. The employed organic cations are dimethylpyridinium (DMP), 3-iodopropylammonium (3-IPA) and 1-phenethylammonium (1-PEA) in both R and S configurations, resulting in monoclinic (Cc and P21) and orthorhombic (P212121 and Pna21) compounds.
Speaker: Kevin Eble (Albert-Ludwigs-Universität Freiburg) -
In this work, multicore iron oxide nanoparticles, in particular the intergrowth of individual cores within the particles, was studied by a combination of transmission electron microscopy and X-ray diffraction. The sizes of the nanoparticles and the individual cores were correlated with the crystallite size determined by X-ray diffraction. The effect of the crystallographic coherence on the crystallite size is discussed.
Speaker: Stefan Neumann -
Role of lithium diffusion on thermal expansion of Li0.4WO3 bronze studied by neutron elastic and quasi-elastic scatterings
Speaker: M. Mangir Murshed (Uni bremen) -
Red rod-shaped single crystals of Sm$_{7}$F$_{12}$Cl$_{2}$ (CSD-2126941) with a length up to 0.3 mm were obtained after heating up a mixture of Sm, SmF$_{3}$ and NaCl (as flux) in a sealed niobium capsule to 850 °C and cooling down the product with 5 °C/h after four days.
Sm$_{7}$F$_{12}$Cl$_{2}$ crystallizes in the Ba$_{7}$F$_{12}$Cl$_{2}$-type structure with a = 1004.52(7) pm, c = 394.75(3) pm and Z = 1 (space group: P-6) analogous to Eu$_{7}$F$_{12}$Cl$_{2}$.Speaker: Mr Constantin Buyer (University of Stuttgart, Institute for Inorganic Chemistry) -
Its about the Synthesis an characterisation of SmBi2O4Cl.
Speaker: Mrs Melanie Kurz (IAC Stuttgart) -
Stimulated Raman scattering (SRS) and Raman-induced four wave mixing (RFWM) processes in grown crystals of the orthorhombic nitrate alpha-KNO3 are presented. The investigation discovered three SRS-active modes which give rise to more than ten emission lines in the spectral range from UV to near IR.
Speaker: Petra Becker-Bohatý -
Structural and spectroscopic properties of SnMBO4 (M = Al, Ga)
Speaker: Sarah Wittmann (Uni Bremen) -
In the current contribution, a systematic ex-situ neutron powder diffraction study on differently electrochemical delithiated NCA cathode materials is presented. A set of structural parameters was obtained by using full-profile Rietveld refinement. Lithium occupations have been found linearly reflecting the increasing state-of-charge. In contrast, the refined occupations of transition metals do not change on the state-of-charge, indicating the absence of antisite defects in the NCA material.
Speaker: Tobias Hölderle -
Materials like Cu$_{2}$MnGeS$_{4}$ and Cu$_{2}$MnSnS$_{4}$ are promising candidates as absorber material in tandem solar cells. They show a wide bandgap in the range of 1.6-1.72 eV, while being made of non-toxic and earth abundant elements. Results of the chemical composition study in combination with structural characterization (XRD and neutron diffraction) as well as the optical bandgap evaluation from diffuse reflectance of the Cu$_{2}$Mn(Ge,Sn)S$_{4}$ mixed crystals will be presented.
Speaker: David Matzdorff (Helmholtz-Zentrum Berlin (HZB)) -
Hafnium Zirconium Oxide HfxZr1-xO2 comprises a large variety of symmetrically related phases that were reported experimentally or theoretically. The symmetry reductions are hierarchically presented in a Bärnighausen-like tree that was extended for reconstructive transitions characterising severe atomic shifts. A method is presented explaining how to identify corresponding reflections of a structure before and after a phase transition.
Speaker: Melanie Nentwich (DGK) -
Synthesis and characterization of mullite-type NdMnTiO5: Structural, spectroscopic, thermal and magnetic properties analyses
Speaker: Kowsik Ghosh (Uni Bremen) -
The presented work, shows the structure solution and refinement of PrCa4O[BO3]3 from single crystal X-ray diffraction data. A PrCa4O[BO3]3 single crystal was grown by the Czochralski method. The crystal structure was solved from single crystal X-ray diffraction data in the monoclinic crystal system with space group C1m1 (No. 8). The lattice parameters are a = 8.1293(6) Å, b = 16.062(1) Å, c = 3.6023(2) Å and β = 101.371(2)°. A disorder between Pr and Ca of up to 6.0% have been refined.
Speaker: Tina Weigel -
Despite being referred to as "chemical graveyard" [1] crystals may play an important role in synthesis routes which require a stereo-specificity which is only present in a crystal lattice due to the fixed arrangement of the reacting molecules. The reaction yields of chemical reactions initiated by light absorption may also be higher than that in solution since the reacting molecules are very close to each other in the crystal lattice.
Speakers: Felix Justus Stammler, Tobias Schrader -
Due to their biocompatibility and magnetic properties, iron oxide nanoparticles are especially interesting for applications such as targeted drug delivery and hyperthermia therapy. We studied the relationship between the composition of iron oxide particles and the exchange bias effect. The magnetic properties of the samples can be tuned by oxidation or reduction via different annealing procedures. These results provide important information for the manipulation of the exchange bias in oxide NPs.
Speaker: Xiao Sun -
Aus der Reihe der Dialuminate A6 [Al2Q6 ] (A=K, Rb, Cs; Q=S, Se, Te) konnten sechs bislang unbekannte Verbindungen dargestellt werden. Ihre Strukturen werden eingeordnet in die Strukturchemie der Dimetallate mit kantenverknüpften Tetraederdimeren und die Ergebnisse der Bandstrukturrechnungen an Aluminaten werden vorgestellt.
Speaker: Michael Schwarz
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