Analysis of Crystal Structure and Dielectric of Zn2+ Ion Doped Nanoparticle Magnetite Based on Iron Sand Synthesized by Coprecipitation Method

Zn2+ ion doped Fe3O4 nanoparticles based on iron sand have been successfully synthesized by coprecipitation method at low temperature. The starting materials were iron sand, ZnCl2, HCl, and NH4OH. Characterizations were conducted by means of X-Ray Flourescence (XRF), X-Ray Diffraction (XRD) and digital capacitance meter AD5822. XRF identification confirms that the elemental composition of all samples is appropriate with the stoichiometry calculation. Phase formation identification by using High Score Plus and DDView+PDF2 software reveals that all samples crystallize in cubic spinel structure. Rietveld refinement analysis bymeans of Reitica yields the doping of Zn2+ ion on Fe3O4 increases the lattice parameter with crystal size in the order of nanometer. This is in line with theoretical predictions as a consequence of the influence of Zn2+ ionic radii that replace Fe2+. Furthermore, dielectricity analysis shows that the higher the amount of Zn2+ doped Fe3O4 nanoparticles the higher the dielectric constant. This mechanism is ionic polarization phenomenom as consequence of the decreasing in the crystal volume and the atomic distance that lead to increase the moment of dipole

Predicting the Volumes of Crystals

New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in electronic structure calculations, both of which usually require a reasonable guess of the lattice parameters. In this work, we propose two lattice prediction schemes to improve the initial guess of a candidate crystal structure. The first scheme relies on a one-to-one mapping of species in the candidate crystal structure to a known crystal structure, while the second scheme relies on data-mined minimum atom pair distances to predict the crystal volume of the candidate crystal structure and does not require a reference structure. We demonstrate that the two schemes can effectively predict the volumes within mean absolute errors (MAE) as low as 3.8% and 8.2%. We also discuss the various factors that may impact the performance of the schemes. Implementations for both schemes are available in the open-source pymatgen software.Comment: 8 figures, 2 table

Crystal structure analysis of intermetallic compounds

Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form

Preparation and Crystal Structure Characterization of Li(1+x)mn2o4

Li(1+x)Mn2O4 powder has been prepared with starting material of Li2CO3 as lithium source and MnO2 as manganese source. The preparation was done by powder metallurgy with varying Li addition in weight% of 5%, 10%, 15% and 30%. From Differential Thermal Analisys (DTA) data , it is revealed that calcination andsintering temperature are at 700 °C and 800 °C respectively. The characterisation results showed that all XRD patterns are similar for all composition of Li addition, but different in intensity. The diffraction data was analyzed by Rietveld method to get lattice parameter unit cell volume and crystal density. The lattice parameters reach optimum at 15% of Li addition. The cell volume increased could lead to better intercalation properties ofthis powder. Li ion can intercalate easier in this unit cell which make Li(1+x)Mn2O4 can be used as a cathodematerial

Applied Symmetry for Crystal Structure Prediction

This thesis presents an original open-source Python package called PyXtal (pronounced pi-crystal ) that generates random symmetric crystal structures for use in crystal structure prediction (CSP). The primary advantage of PyXtal over existing structure generation tools is its unique symmetrization method. For molecular structures, PyXtal uses an original algorithm to determine the compatibility of molecular point group symmetry with Wyckoff site symmetry. This allows the molecules in generated structures to occupy special Wyckoff positions without breaking the structure\u27s symmetry. This is a new feature which increases the space of search-able structures and in turn improves CSP performance. It is shown that using already-symmetric initial structures results in a higher probability of finding the lowest-energy structure. Ultimately, this lowers the computational time needed for CSP. Structures can be generated for any symmetry group of 0, 1, 2, or 3 dimensions of periodicity. Either atoms or rigid molecules may be used as building blocks. The generated structures can be optimized with VASP, LAMMPS, or other computational tools. Additional options are provided for the lattice and inter-atomic distance constraints. Results for carbon and silicon crystals, water ice crystals, and molybdenum clusters are presented as usage examples

Twinning superlattices in indium phosphide nanowires

Here, we show that we control the crystal structure of indium phosphide (InP) nanowires by impurity dopants. We have found that zinc decreases the activation barrier for 2D nucleation growth of zinc-blende InP and therefore promotes the InP nanowires to crystallise in the zinc blende, instead of the commonly found wurtzite crystal structure. More importantly, we demonstrate that we can, by controlling the crystal structure, induce twinning superlattices with long-range order in InP nanowires. We can tune the spacing of the superlattices by the wire diameter and the zinc concentration and present a model based on the cross-sectional shape of the zinc-blende InP nanowires to quantitatively explain the formation of the periodic twinning.Comment: 18 pages, 4 figure

Crystal structure and high-field magnetism of La2CuO4

Neutron diffraction was used to determine the crystal structure and magnetic ordering pattern of a La2CuO4 single crystal, with and without applied magnetic field. A previously unreported, subtle monoclinic distortion of the crystal structure away from the orthorhombic space group Bmab was detected. The distortion is also present in lightly Sr-doped crystals. A refinement of the crystal structure shows that the deviation from orthorhombic symmetry is predominantly determined by displacements of the apical oxygen atoms. An in-plane magnetic field is observed to drive a continuous reorientation of the copper spins from the orthorhombic b-axis to the c-axis, directly confirming predictions based on prior magnetoresistance and Raman scattering experiments. A spin-flop transition induced by a c-axis oriented field previously reported for non-stoichiometric La2CuO4 is also observed, but the transition field (11.5 T) is significantly larger than that in the previous work

The Crystal Structure of Monovalent Streptavidin.

The strong interaction between streptavidin (SA) and biotin is widely utilized in biotechnological applications. A SA variant, monovalent SA, was developed with a single and high affinity biotin-binding site within the intact tetramer. However, its structural characterization remains undetermined. Here, we seek to determine the crystal structure of monovalent SA at 1.7-Å resolution. We show that, in contrast to its 'close-state' in the only wild-type subunit, the L3,4 loops of three Dead SA subunits are free from crystal packing and remain in an 'open state', stabilized by a consistent H-bonding network involving S52. This H-bonding network also applies to the previously reported open state of the wild-type apo-SA. These results suggest that specific substitutions (N23A/S27D/S45A) at biotin-binding sites stabilize the open state of SA L3,4 loop, thereby further reducing biotin-binding affinity. The general features of the 'open state' SA among different SA variants may facilitate its rational design. The structural information of monovalent SA will be valuable for its applications across a wide range of biotechnological areas