Combined Neutron Diffraction Research Articles

Stress-tunable abilities of glass forming and mechanical amorphization

Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible that mechanical amorphization ability consistently correlates with glass-forming ability. However, through a comprehensive investigation in binary, ternary, and quaternary systems combining neutron diffraction, calorimetric experimental approaches and molecular dynamics simulation, we demonstrate that this impression is only partly true and we reveal that the mechanical amorphization ability can be inversely correlated with the glass forming ability in certain cases To provide insights into these intriguing findings, we present a stress-dependent nucleation theory that offers a coherent explanation for both experimental and simulation results. Our study identifies the intensity of mechanical work, contributed by external stress, as the key control parameter for mechanical amorphization, rendering the ability to tune this process. This discovery not only unravels the underlying correlation between mechanical amorphization and glass-forming ability but also provides a pathway for the design and discovery of new amorphous phases with tailored properties.

Controlling Noncollinear Ferromagnetism in van der Waals Metal-Organic Magnets.

Van der Waals (vdW) magnets both allow exploration of fundamental 2D physics and offer a route toward exploiting magnetism in next generation information technology, but vdW magnets with complex, noncollinear spin textures are currently rare. We report here the syntheses, crystal structures, magnetic properties and magnetic ground states of four bulk vdW metal-organic magnets (MOMs): FeCl2(pym), FeCl2(btd), NiCl2(pym), and NiCl2(btd), pym = pyrimidine and btd = 2,1,3-benzothiadiazole. Using a combination of neutron diffraction and bulk magnetometry we show that these materials are noncollinear magnets. Although only NiCl2(btd) has a ferromagnetic ground state, we demonstrate that low-field hysteretic metamagnetic transitions produce states with net magnetization in zero-field and high coercivities for FeCl2(pym) and NiCl2(pym). By combining our bulk magnetic data with diffuse scattering analysis and broken-symmetry density-functional calculations, we probe the magnetic superexchange interactions, which when combined with symmetry analysis allow us to suggest design principles for future noncollinear vdW MOMs. These materials, if delaminated, would prove an interesting new family of 2D magnets.

Magnetic order in holmium and erbium formate: Parent frameworks for a potential random spin chain paramagnet

This work uses a combination of neutron diffraction and bulk property measurements to establish the low temperature magnetic states in the dense metal-organic frameworks Ho(HCO2)3 and Er(HCO2)3; whose structures feature chains of face-sharing LnO9 polyhedra packed into a triangular lattice. Below 0.7 K Ho(HCO2)3 is found to adopt a state in which the magnetic moment on its ferromagnetic chains vary from neighbouring chains but the sum around each triangle is constant. Er(HCO2)3 is found to be the first lanthanide formate to adopt an ordered magnetic state with antiferromagnetic coupling within its chains near 50 mK. The potential to combine the ferromagnetic and antiferromagnetic coupling within chains associated with Ho and Er cations, respectively, in the same compound has also been explored via the series Ho1-xErx(HCO2)3. Ho0.5Er0.5(HCO2)3 remains paramagnetic to 0.4 K, suggesting it may be a starting point to search for a random spin chain paramagnet.

Characterization of 17th century archaeological metallic statuettes using combined neutron tomography and neutron diffraction

A combination of neutron computed tomography and neutron diffraction analysis has been studied to demonstrate the efficacy of employing neutron-based methodologies to investigate brass metallic statuettes, thereby shedding light on their structural and phase characteristics, all the while obviating the need to dissect the sample physically. In order to corroborate the findings obtained from the neutron-based techniques, supplementary methodologies such as Energy Dispersive X-ray Fluorescence were employed to extract elemental information and validate the results. These preliminary findings draw attention to the potential of neutron imaging to unveil intricate information regarding the techniques and components employed by artisans of antiquity in the production of Indian brass artifacts. We were also able to discern concealed structural attributes within metallic statuettes, as well as ascertain the precise phase composition of the brass alloy, thus further enriching our understanding of manufacturing practices of brass statuettes in the 17th-century era.

Tailored (La0.2Pr0.2Nd0.2Tb0.2Dy0.2)2Ce2O7 as a Highly Active and Stable Nanocatalyst for the Oxygen Evolution Reaction.

Designing highly active and robust catalysts for the oxygen evolution reaction is key to improving the overall efficiency of the water splitting reaction. It has been previously demonstrated that evaporation induced self-assembly (EISA) can be used to synthesize highly porous and high surface area cerate-based fluorite nanocatalysts, and that substitution of Ce with 50% rare earth (RE) cations significantly improves electrocatalyst activity. Herein, the defect structure of the best performing nanocatalyst in the series are further explored, Nd2Ce2O7, with a combination of neutron diffraction and neutron pair distribution function analysis. It is found that Nd3 + cation substitution for Ce in the CeO2 fluorite lattice introduces higher levels of oxygen Frenkel defects and induces a partially reduced RE1.5Ce1.5O5 + x phase with oxygen vacancy ordering. Significantly, it is demonstrated that the concentration of oxygen Frenkel defects and improved electrocatalytic activity can be further enhanced by increasing the compositional complexity (number of RE cations involved) in the substitution. The resulting novel compositionally-complex fluorite- (La0.2Pr0.2Nd0.2Tb0.2Dy0.2)2Ce2O7 is shown to display a low OER overpotential of 210 mV at a current density of 10 mAcm-2 in 1M KOH, and excellent cycling stability. It is suggested that increasing the compositional complexity of fluorite nanocatalysts expands the ability to tailor catalystdesign.

Weyl metallic state induced by helical magnetic order

In the rapidly expanding field of topological materials there is growing interest in systems whose topological electronic band features can be induced or controlled by magnetism. Magnetic Weyl semimetals, which contain linear band crossings near the Fermi level, are of particular interest owing to their exotic charge and spin transport properties. Up to now, the majority of magnetic Weyl semimetals have been realized in ferro- or ferrimagnetically ordered compounds, but a disadvantage of these materials for practical use is their stray magnetic field which limits the minimum size of devices. Here we show that Weyl nodes can be induced by a helical spin configuration, in which the magnetization is fully compensated. Using a combination of neutron diffraction and resonant elastic x-ray scattering, we find that below TN = 14.5 K the Eu spins in EuCuAs develop a planar helical structure which induces two quadratic Weyl nodes with Chern numbers C = ±2 at the A point in the Brillouin zone.

Hydrophobic hydration of the hydrocarbon adamantane in amorphous ice.

Hydrophobic molecules are by definition difficult to hydrate. Previous studies in the area of hydrophobic hydration have therefore often relied on using amphiphilic molecules where the hydrophilic part of a molecule enabled the solubility in liquid water. Here, we show that the hydrophobic adamantane (C10H16) molecule can be fully hydrated through vapour codeposition with water onto a cryogenic substrate at 80 K resulting in the matrix isolation of adamantane in amorphous ice. Using neutron diffraction in combination with the isotopic substitution method and the empirical potential structure refinement technique, we find that the first hydration shell of adamantane is well structured consisting of a hydrogen-bonded cage of 28 water molecules that is also found in cubic structure II clathrate hydrates. The four hexagonal faces of the 51264 cage are situated above the four methine (CH) groups of adamantane whereas the methylene (CH2) groups are positioned below the edges of two adjoining pentagonal faces. The oxygen atoms of the 28 water molecules can be categorised on the basis of symmetry equivalences as twelve A, twelve B and four C oxygens. The water molecules of the first hydration shell display orientations consistent with those expected for a clathrate-hydrate-type cage, but also unfavourable ones with respect to the hydrogen bonding between the water molecules. Annealing the samples at 140 K, which is just below the crystallisation temperature of the matrix, removes the unfavourable orientations and leads to a slight increase in the structural order of the first hydration shell. The very closest water molecules display a tendency for their dipole moments to point towards the adamantane which is attributed to steric effects. Other than this, no significant polarisation effects are observed which is consistent with weak interactions between adamantane and the amorphous ice matrix. FT-IR spectroscopy shows that the incorporation of adamantane into amorphous ice leads to a weakening of the hydrogen bonds. In summary, the matrix-isolation of the highly symmetric adamantane in amorphous ice provides an interesting test case for hydrophobic hydration. Studying the structure and spectroscopic properties of water at the interface with hydrophobic hydrocarbons is also relevant for astrophysical environments, such as comets or the interstellar medium, where amorphous ice and hydrocarbons have been shown to coexist in large quantities.

Revealing the effects of martensitic transformation and dislocation slip in austenite on the micromechanical behaviors of a 9Ni steel using crystal plasticity finite element method

Austenite is an extremely important phase that significantly influence the mechanical properties of (austenite + martensite) duplex steels. Two different deformation mechanisms, i.e., dislocation slip and martensitic transformation, can be activated in the austenite upon plastic deformation. However, these two deformation mechanisms make different contributions to the work hardening and flow stress of the austenite which are hardly separated by experimental methods, making it difficult to clarify the effect of austenite on the micromechanical behavior of (austenite + martensite) duplex steels. In this work, the influence of martensitic transformation and dislocation slip in austenite on the micromechanical behaviors is investigated in a model 9Ni steel consisting of austenite and tempered martensite (TM) using the crystal plasticity finite element method (CPFEM). The austenite and fresh martensite (FM) formed within the austenite grain upon deformation process are regarded as a whole named as FM/A island in the CPFEM. To accurately model the rate of martensitic transformation, the martensitic transformation kinetics law used in the CPFEM is developed by relating the number of possible nucleation sites for fresh martensite to the mechanical driving force originating from the resolved shear stress on each transformation system. The material parameters for the TM were determined by micropillar compression tests. Besides, the method for separating and determining the material parameters accounting for dislocation slip in austenite and martensitic transformation by a combination of neutron diffraction and measurements of stress-strain curves and austenite volume fractions is developed and exemplified. The CPFEM simulation results show that the local concentration of equivalent plastic strain and stress triaxiality in the FM/A island can be enhanced by the dislocation slip in austenite but suppressed by the martensitic transformation. In addition, the martensitic transformation has a remarkable effect on strengthening the local concentration of maximum principal stress in the FM/A island.

Chemical short-range order in liquid Ni–Cu

Neutron diffraction in combination with isotopic substitution on the zero-scatterer 62Ni43 63Cu57 shows indications for chemical short-range order in the stable liquid as evidenced by oscillations in the concentration–concentration structure factor S CC(q). This points towards a non-ideal solution behavior of Ni–Cu contrary to common believe but in agreement with measurements of free enthalpy of mixing. The temperature dependence of S CC at small momentum transfer provides evidence of critical compositional fluctuations in Ni43Cu57 melts.

Rapid and Reversible Lithium Insertion with Multielectron Redox in the Wadsley-Roth Compound NaNb13O33

The development of high-performing battery materials is critical to meet the ever-increasing demand for portable energy storage for electronics and electric vehicles. Owing to their exceptionally high-rate capabilities, high volumetric capacities and long lifetimes, Wadsley-Roth compounds are promising lithium anode materials for fast-charging and high-powered devices. This study comprises an in-depth structural and initial electrochemical investigation of the Wadsley-Roth phase NaNb13O33 phase. To our knowledge, this is the first alkali-containing Wadsley-Roth compound tested for lithium insertion.Here, we report structural insights obtained from combined neutron and synchrotron diffraction as well as solid-state nuclear magnetic resonance (ss-NMR). We find that a variety of simple, solid-state methods reliably produce a ReO6-like base structure with periodic, ”shear” planes of edge-sharing NbO6 octahedra separating 5 x 3 octahedral blocks with square-planar Na+ occupying block corners. Through ss-NMR, we reveal the presence of sodium cations in block interior sites as well as square-planar block sites.Through combined experimental and computational studies, we demonstrate and rationalize the high-rate performance of this new anode material in lithium-ion half cells. Using X-ray photoelectron spectroscopy (XPS), we show the multi-electron redox of Nb, which enables capacities of 225 mA h g−1 at slow rates and anodic potentials. Without down-sizing or nano-scaling, 100 mA h g−1 of this capacity is retained at 20 C in micrometer-scale particles. By combining bond-valence mapping and DFT, we show that such excellent rate performance results from facile, multi-channel lithium diffusion down octahedral block interiors and from high electronic conductivity within shear planes. Finally, we utilize differential capacity analysis to identify optimal long-term cycling rates and achieve 80% capacity retention over 600 cycles with 30-minute charging and discharging intervals.Without optimization, these results place NaNb13O33 in the ranks of promising new high-rate lithium anode materials and warrant further research.

Rapid and Reversible Lithium Insertion in the Wadsley-Roth-Derived Phase NaNb13O33.

The development of new high-performing battery materials is critical for meeting the energy storage requirements of portable electronics and electrified transportation applications. Owing to their exceptionally high rate capabilities, high volumetric capacities, and long cycle lives, Wadsley-Roth compounds are promising anode materials for fast-charging and high-power lithium-ion batteries. Here, we present a study of the Wadsley-Roth-derived NaNb13O33 phase and examine its structure and lithium insertion behavior. Structural insights from combined neutron and synchrotron diffraction as well as solid-state nuclear magnetic resonance (NMR) are presented. Solid-state NMR, in conjunction with neutron diffraction, reveals the presence of sodium ions in perovskite A-site-like block interior sites as well as square-planar block corner sites. Through combined experimental and computational studies, the high rate performance of this anode material is demonstrated and rationalized. A gravimetric capacity of 225 mA h g-1, indicating multielectron redox of Nb, is accessible at slow cycling rates. At a high rate, 100 mA h g-1 of capacity is accessible in 3 min for micrometer-scale particles. Bond-valence mapping suggests that this high-rate performance stems from fast multichannel lithium diffusion involving octahedral block interior sites. Differential capacity analysis is used to identify optimal cycling rates for long-term performance, and an 80% capacity retention is achieved over 600 cycles with 30 min charging and discharging intervals. These initial results place NaNb13O33 within the ranks of promising new high-rate lithium-ion battery anode materials that warrant further research.

High-pressure evolution of the magnetic order in LaMnO3

A relationship between evolution of the long-range magnetic order, crystal structure, and lattice distortions in $\mathrm{LaMn}{\mathrm{O}}_{3}$ was studied by a combination of neutron diffraction and Raman spectroscopy at high pressures up to 39 and 50 GPa, respectively, covering the temperature range 5 to 290 K. The Raman spectra reveal a gradual structural phase transformation evolving in the pressure range of 4 to 17 GPa, caused by a modification of the Jahn-Teller (JT) lattice distortions from the static cooperative character to the local one. A presence of residual JT-distorted regions associated with the initial phase is detected up to 32 GPa, where the insulator-metal transition occurs. At higher pressure, the local JT distortions also vanish completely at further compression up to 50 GPa. In the neutron diffraction data, a strong suppression of the A-type antiferromagnetic (AFM) phase is observed over the pressure region of the phase transformation. This is accompanied by a noticeable reduction in magnitude of the ${Q}_{2}$ and ${Q}_{3}$ JT local modes. The effective ordered magnetic manganese moment is reduced about twice at pressures up to 14 GPa. At higher pressures up to 30 GPa, residual regions of the A-type AFM phase coexist with the magnetically disordered phase. In the range 30 to 39 GPa, i.e., during the pressure-induced insulator-metal transition, these regions disappear and, finally, the magnetically disordered metallic phase becomes the only ground state. The possible models of the insulator-metal transition in $\mathrm{LaMn}{\mathrm{O}}_{3}$ are analyzed.

A combined powder x-ray and neutron diffraction studies on (1-x) NaNbO3-x Na0.50Bi0.50TiO3 solid solution

Solid solution of sodium niobate and sodium bismuth titanate [(1-x)NaNbO3-x(Na0.5Bi0.5)TiO3: xNBT)] is an important lead-free eco-friendly piezo-ceramic material. In the present work, we report an investigation of the phase stabilities of this solid solution using powder x-ray and neutron diffraction techniques for the entire range of composition. We observed the disappearance of certain peaks and changes in the main perovskite peaks in the powder diffraction data suggesting structural phase transitions with composition. Rietveld analysis of combined x-ray and neutron powder diffraction data is performed to obtain single correct structural model wherever possible. Detailed analyses of powder diffraction data for composition range 0.0 ≤ x ​< ​0.15 revealed the coexistence of orthorhombic (Pbma) and (Pmc21) phases and an orthorhombic phase with space group Pbnm and cell dimensions √2ap ​× ​√2 bp ​× ​6 cp gets stabilized for 0.15 ≤ x ​< ​0.20. On further increasing NBT content in NaNbO3 matrix (0.20 ≤ x ​< ​0.60), a mixed orthorhombic (Pbnm) phase and tetragonal (P4bm) phase is confirmed by Rietveld refinement. Further, in the composition range 0.60 ≤ x ​≤ ​0.80, the tetragonal (P4bm) phase coexists with the ferroelectric rhombohedral (R3c) phase and finally for composition x ​> ​0.80, it completely transforms to rhombohedral (R3c) phase. The presence of phase coexistence in various composition ranges indicates the first order nature of these phase transitions. A detailed structural phase diagram of the system is presented at ambient conditions.

Structural insights into lithium-deficient type Li-rich layered oxide for high-performance cathode

As one of the promising candidate cathode materials for the high-performance lithium-ion batteries, Li-rich layered oxides still suffer from a series of critical drawbacks, such as voltage decay, oxygen release, irreversible migration of transition metal ions, etc. In this work, Li-deficient method has been confirmed as an effective approach to improve the overall electrochemical performances of Li-rich cathode. The optimized lithium-deficient Li-rich layered cathode exhibits splendid discharge capacity of ∼297 mAh/g at 0.1 C and prominent rate performance of ∼143 mAh/g at 5 C. Subsequently, neutron diffraction in combination with Raman spectroscopy is applied to explore and clarify the underlying mechanism for improved performances. It was found that the lithium-deficient induced nickel migration and oxygen vacancy play an significant role in improving electrochemical performances, because migration of nickel into Li layer is able to expand the Li layer spacing and reduce the Li/Ni antisite, leading to facilitated diffusion of lithium ions. Moreover, the formation of oxygen vacancy is able to promote anionic redox processes and suppress the gas release, thus leading to higher capacity. The results present valuable structural insights into the influence of lithium deficiency and provide guidance for the development of Li-rich cathode materials.

Long-range A-site cation disorder in NaA(MO4)2 (M = Mo, W) double scheelite oxides

Synchrotron X-ray and neutron powder diffraction methods have been used to obtain accurate long-range average structures of some double scheelite compounds of the type NaA(BO4)2 (A ​= ​La, Pr, Nd, Sm, Lu, and Bi; B = Mo, W) at room temperature. Phase pure samples were synthesized using standard solid-state methods. Rietveld refinements using combined synchrotron X-ray diffraction (SXRD) and neutron diffraction (NPD) revealed a random distribution of the Na and A-type cations regardless of the presence of 6s2 lone pairs (such as Bi3+) and the difference in oxidation states and ionic radii between the cations. The NaA(BO4)2 (A ​= ​La, Pr, Nd, Sm, Lu, and Bi) series displayed linear trends in lattice parameters and AO8 polyhedra volume with the ionic radius of the A-type cation for the lanthanoids, but a deviation from the trend was observed for A ​= ​Bi3+. The NaBi(BO4)2 structure has a smaller than expected unit cell volume than based on extrapolation from the corresponding NaLn(BO4)2 series, possibly due to short-range ordering of the 6s2 lone pair electrons.

Insights into thermodynamic destabilization in Mg-In-D hydrogen storage system: A combined synchrotron X-ray and neutron diffraction study

In this study, ultrafine Mg(In) solid-solution particles were successfully prepared through an arc plasma method and their deuterium uptake/release performances were systematically estimated with respect to the identically processed pure Mg particles. Thermodynamic destabilization and kinetic enhancement of Mg-In-D system were achieved simultaneously with lower deuterium ab/desorption enthalpies and decreased desorption temperatures. For the first time, an in-situ synchrotron X-ray diffraction (ISXRD) coupled with neutron powder diffraction (NPD) technique and density functional theory (DFT) calculations clearly substantiated that an indium diffusion-dominated phase transition is the driving force for the evolution from mixture of MgD2 and Mg-In intermetallic to Mg-based solid solution during the deuterium release (DR). The ISXRD results clarified the real-time phase transition from MgIn to Mg3In at 515 K and the interreaction of MgD2 and Mg3In at 640 K, by which the matrix could be destabilized to trigger an indium-diffusion governed DR reaction in deuteride. Moreover, with the aid of NPD experiment, the microstructure evolution of Mg-In-D system demonstrated the continuous diffusion of indium into Mg/MgD2 upon desorption. The solubilized indium in MgD2 effectively reduced the D-migration energy barrier and stabilized the lattice structure to restrain the constriction of Mg-D bonds, through which the noticeable improvement on both thermodynamic and kinetic performances of the Mg-In system was achieved. The combination of synchrotron X-ray and neutron diffraction offers a high-efficiency strategy to fathom the hydrogen discharging mechanism from the viewpoint of real-time phase transitions and crystalline structure evolutions.

CO and CO2 adsorption mechanism in Fe(pz)[Pt(CN)4] probed by neutron scattering and density-functional theory calculations.

We study the binding mechanism of CO and CO2 in the porous spin-crossover compound Fe(pz)[Pt(CN)4] by combining neutron diffraction (ND), inelastic neutron scattering (INS) and density-functional theory (DFT) calculations. Two adsorption sites are identified, above the open-metal site and between the pyrazine rings. For CO adsorption, the guest molecules are parallel to the neighboring gas molecules and perpendicular to the pyrazine planes. For CO2, the molecules adsorbed on-top of the open-metal site are perpendicular to the pyrazine rings and those between the pyrazines are almost parallel to them. These configurations are consistent with the INS data, which are in good agreement with the computed generalized phonon density of states. The most relevant signatures of the binding occur in the spectral region around 100 cm-1 and 400 cm-1. The first peak blue-shifts for both CO and CO2 adsorption, while the second red-shifts for CO and remains nearly unchanged for CO2. These spectral changes depend both from steric effects and the nature of the interaction. The interpretation of the INS data as supported by the computed binding energy and the molecular orbital analysis are consistent with a physisorption mechanism for both gases. This work shows the strength of the combination of neutron techniques and DFT calculations to characterize in detail the gas adsorption mechanism in this type of materials.

New insights into the protein stabilizing effects of trehalose by comparing with sucrose.

Disaccharides are well known to be efficient stabilizers of proteins, for example in the case of lyophilization or cryopreservation. However, although all disaccharides seem to exhibit bioprotective and stabilizing properties, it is clear that trehalose is generally superior compared to other disaccharides. The aim of this study was to understand this by comparing how the structural and dynamical properties of aqueous trehalose and sucrose solutions influence the protein myoglobin (Mb). The structural studies were based on neutron and X-ray diffraction in combination with empirical potential structure refinement (EPSR) modeling, whereas the dynamical studies were based on quasielastic neutron scattering (QENS) and molecular dynamics (MD) simulations. The results show that the overall differences in the structure and dynamics of the two systems are small, but nevertheless there are some important differences which may explain the superior stabilizing effects of trehalose. It was found that in both systems the protein is preferentially hydrated by water, but that this effect is more pronounced for trehalose, i.e. trehalose forms less hydrogen bonds to the protein surface than sucrose. Furthermore, the rotational motion around dihedrals between the two glucose rings of trehalose is slower than in the case of the dihedrals between the glucose and fructose rings of sucrose. This leads to a less perturbed protein structure in the case of trehalose. The observations indicate that an aqueous environment closest to the protein molecules is beneficial for an efficient bioprotective solution.

Re-investigating the structure-property relationship of the solid electrolytes Li 3-x In1-x Zr x Cl6 and the impact of In-Zr(iv) substitution.

Chloride-based solid electrolytes are considered interesting candidates for catholytes in all-solid-state batteries due to their high electrochemical stability, which allows the use of high-voltage cathodes without protective coatings. Aliovalent Zr(iv) substitution is a widely applicable strategy to increase the ionic conductivity of Li3M(iii)Cl6 solid electrolytes. In this study, we investigate how Zr(iv) substitution affects the structure and ion conduction in Li3-x In1-x Zr x Cl6 (0 ≤ x ≤ 0.5). Rietveld refinement using both X-ray and neutron diffraction is used to make a structural model based on two sets of scattering contrasts. AC-impedance measurements and solid-state NMR relaxometry measurements at multiple Larmor frequencies are used to study the Li-ion dynamics. In this manner the diffusion mechanism and its correlation with the structure are explored and compared to previous studies, advancing the understanding of these complex and difficult to characterize materials. It is found that the diffusion in Li3InCl6 is most likely anisotropic considering the crystal structure and two distinct jump processes found by solid-state NMR. Zr-substitution improves ionic conductivity by tuning the charge carrier concentration, accompanied by small changes in the crystal structure which affect ion transport on short timescales, likely reducing the anisotropy.

Magnetic structure of the swedenborgite compound CaBaMn2Fe2O7 derived by powder neutron diffraction and Mössbauer spectroscopy

We present a study combining neutron diffraction and $^{57}\mathrm{Fe}$ M\"ossbauer spectroscopy on a powder sample of ${\mathrm{CaBaMn}}_{2}{\mathrm{Fe}}_{2}{\mathrm{O}}_{7}$ belonging to the large family of swedenborgite compounds. The undistorted hexagonal crystal structure (space group $P{6}_{3}mc$) is preserved down to low temperatures, and all employed techniques reveal a transition into a magnetically long-range ordered phase at ${T}_{\mathrm{N}}$ = 205 K. The magnetic Bragg peak intensities from the powder diffraction patterns together with a symmetry analysis of the employed models unambiguously reveal the classical $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ magnetic structure on a hexagonal lattice with propagation vector $\mathbf{q}=(\frac{1}{3}\phantom{\rule{0.28em}{0ex}}\frac{1}{3}\phantom{\rule{0.28em}{0ex}}0)$. The nuclear Bragg peak intensities allowed the statistical distribution of Fe and Mn ions on both trigonal and kagome sites of the complex swedenborgite structure to be analyzed which was considered to explain the complex shape of the M\"ossbauer spectra.