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Register a new userCrystal structures of Fe-gluconate
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Fe-gluconate, Fe(C_6H_11O_7_2xH_2O is a well-known material widely used for iron supplementation. On the other hand, it is used in food industry as a coloring agent, in cosmetic industry for skin and nail conditioning and metallurgy. Despite of wide range of applications its physical properties were not studied extensively. In this study, Fe-gluconate with three different amount of water viz. x=2 (fully hydrated, 0 < x < 2 (intermediate) and x=0 (dry) was investigated by means of X-ray diffraction (XRD) and Mossbauer spectroscopic (MS) methods. The former in the temperature range of 20-300 K, and the latter at 295 K. Based on the XRD measurements crystallographic structures were determined: monoclinic (space group I2) for the hydrated sample and triclinic (space group P1) for the dry sample. The partially hydrated sample was two-phased. Unit cells parameters for both structures show strong, very complex and non-monotonic temperature dependences. Mossbauer spectroscopic measurements gave evidence that iron in all samples exist in form of Fe(II) and Fe(III) ions. The amount of the latter equals to ca.30% in the hydrated sample and to ca.20% in the dry one.
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Low temperature Mossbauer spectroscopic and magnetization measurements were performed on a crystalline sample of Fe-gluconate. Fe atoms were revealed to exist in two phases i.e. a major (90-94 pct.) and a minor (6-10 pct.). Based on values of spectral parameters the former can be regarded as ferrous and the latter as ferric. A sub spectrum associated with the ferric phase shows a significant broadening below ca. 30 K corresponding to 7.5 kGs. A magnetic origin of the effect was confirmed by the magnetization measurements. Evidence on the effect of the magnetism on the lattice vibrations of Fe atoms in both components was found. The Debye temperature, T_D, associated with the vibrations of Fe2+ ions is by a factor of about 2 smaller in the temperature range below ca. 30 K than the one determined from the data measured above ca. 30 K. Interestingly, the T_D-value found for the Fe3+ ions from the data recorded below ca.30 K is about two times smaller than the corresponding value determined for the Fe2+ ions.
Amorphous Fe-gluconate was studied by means of the X-ray diffraction and Mossbauer spectroscopy. Spectra measured in the temperature range between 78 and 295 K were analysed in terms of three doublets using a thin absorber approximation method. Two of the doublets were associated with the major Fe(II) phase (72%) and one with the minor Fe(III) phase (28%). Based on the obtained results the following quantities characteristic of lattice dynamical properties were determined: Debye temperature from the temperature dependence of the center shift and that of the spectral area (recoil-free factor), force constant, change of the kinetic and potential energies of vibrations. The lattice vibrations of Fe ions present in both ferrous and ferric phases are not perfectly harmonic, yet on average they are. Similarities and differences to the crystalline Fe-gluconate are also reported.
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science. Applying the deep learning techniques, we have developed a generative model which can predict distinct stable crystal structures by optimizing the formation energy in the latent space. It is demonstrated that the optimization of physical properties can be integrated into the generative model as on-top screening or backwards propagator, both with their own advantages. Applying the generative models on the binary Bi-Se system reveals that distinct crystal structures can be obtained covering the whole composition range, and the phases on the convex hull can be reproduced after the generated structures are fully relaxed to the equilibrium. The method can be extended to multicomponent systems for multi-objective optimization, which paves the way to achieve the inverse design of materials with optimal properties.
The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique. The crystals belong to the I2/a and A2/a monoclinic space groups, respectively, and there is no visible phase transition. For both crystals, the trifluoroacetate entities form dimers linked by very short hydrogen bonds lying across a centre of inversion. Any proton disorder or double minimum potential can be rejected. The inelastic neutron scattering spectral profiles in the OH stretching region between 500 and 1000 cm^{-1} previously published [Fillaux and Tomkinson, Chem. Phys. 158 (1991) 113] are reanalyzed. The best fitting potential has the major characteristics already reported for potassium hydrogen maleate [Fillaux et al. Chem. Phys. 244 (1999) 387]. It is composed of a narrow well containing the ground state and a shallow upper part corresponding to dissociation of the hydrogen bond.
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system at relevant Earths core and super-Earths mantle pressures. Here, we use the adaptive genetic algorithm (AGA) to study ternary Fe$_x$Mg$_y$O$_z$ phases in a wide range of stoichiometries at 200 GPa and 350 GPa. We discovered three dynamically stable phases with stoichiometries FeMg$_2$O$_4$, Fe$_2$MgO$_4$, and FeMg$_3$O$_4$ with lower enthalpy than any known combination of Fe-Mg-O high-pressure compounds at 350 GPa. With the discovery of these phases, we construct the Fe-Mg-O ternary convex hull. We further clarify the composition- and pressure-dependence of structural motifs with the analysis of the AGA-found stable and metastable structures. Analysis of binary and ternary stable phases suggest that O, Mg, or both could stabilize a BCC iron alloy at inner core pressures.
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