Structural properties of Pb3Mn7O15 determined from high-resolution synchrotron powder diffraction
J. C. E. Rasch, D. V. Sheptyakov, J. Schefer, L. Keller, M. Böhm, F. Gozzo, N. V. Volkov, K. A. Sablina, G. A. Petrakovskii, H. Grimmer, K. Conder, J. F. Löffler
We report on the crystallographic structure of the layered compound Pb3Mn7O15. Previous analysis based on laboratory X-ray data at room temperature gave contradictory results in terms of the description of the unit cell. Motivated by recent magnetic bulk measurements of this system, we re-investigated the chemical structure with high-resolution synchrotron powder diffraction at temperatures between 15 K and 295 K. Our results show that the crystal structure of stoichiometric Pb3Mn7O15 has a pronounced 2-dimensional character and can be described in the orthorhombic space group Pnma.
Temperature-dependent synchrotron powder diffraction on Cs0.83(Fe0.86Se)2 revealed first order I4/m to I4/mmm structural transformation around 216°C associated with the disorder of the Fe vacancies. Irreversibility observed during the transition is likely associated with a mobility of intercalated Alkali atoms. Pressure-dependent synchrotron powder diffraction on Cs0.83(Fe1-ySe)2, Rb0.85(Fe1-ySe)2 and K0.8(Fe1-ySe)2 (y ~ 0.14) indicated that the I4/m superstructure reflections are present up to pressures of 120 kbar. This may indicate that the ordering of the Fe vacancies is present in both su…
The increasing scientific and technological interest in nanoparticles has raised the need for fast, efficient and precise characterization techniques. Powder diffraction is a very efficient experimental method, as it is straightforward and non-destructive. However, its use for extracting information regarding very small particles brings some common crystallographic approximations to and beyond their limits of validity. Powder pattern diffraction calculation methods are critically discussed, with special focus on spherical particles with log-normal distribution, with the target of determining s…
The structure of bundles of single-walled carbon nanotubes (SWNT) has been refined by Rietveld analysis using neutron and X-ray powder diffraction data. Based on previous simulation studies of powder diffraction data of SWNT and standard Rietveld analyses, we have developed a pattern fit technique for SWNT which provides precise structure parameters. We also show that the present technique can be used with the maximum entropy method (MEM), which is complementary to the Rietveld analysis. Using the neutron diffraction data of pristine SWNT, we have successfully reconstructed the density of carb…
The low temperature antiferrodistortive phase transition in a pseudo-tetragonal composition of PZT with x=0.525 is investigated through a combined synchrotron x-ray and neutron powder diffraction study. It is shown that the superlattice peaks cannot be correctly accounted for in the Rietveld refinement using R3c or R3c+Cm structural models, whereas the Cc space group gives excellent fits to the superlattice peaks as well as to the perovskite peaks. This settles at rest the existing controversies about the structure of the ground state phase of PZT in the MPB region.
The frst neutron powder diffraction based atomic pair distribution functions (PDFs) are reported from the new wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source at Oak Ridge National Laboratory. The spectrometer was run in white-beam mode, with no Fermi chopper. The PDF patterns of Si, Ni, and Al2O3 were refined using the PDFfit method and the results compared to data collected at the NPDF diffractometer at Los Alamos National Laboratory. The resulting fits are of high quality demonstrating that quantitatively reliable powder diffraction data can be obtained from ARC…
Unit cell parameters obtained from X-ray powder diffraction data are presented for the crystalline phase of a liquid crystal 4-butyloxyphenyl 4'-decyloxybenzoate: a = 23.098 (4) Å, b = 5.974 (6) Å, c = 12.357 (10) Å, \b{eta} = 121.53 (8)°, unit-cell volume V = 1453.56 Å3. Temperature dependent X-ray diffraction data confirmed the existence of smectic A and smectic C mesophases and a more ordered, tilted crystalline smectic phase. Possibility of existence of previously reported smectic B phase as well as another crystalline phase was refuted.
A cloud-hosted web-based software application, nmfMapping, for carrying out a nonnegative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This app allows structure scientists to rapidly find trends in sets of related data such as from in situ and operando diffraction experiments. The application is easy to use and does not require any programming expertise. It is available at the pdfitc.org website.
A neutron powder diffraction study has been carried out on Pb(Zr0.52Ti0.48)O3 in order to resolve an ongoing controversy about the nature of the low-temperature structure of this strongly-piezoelectric and technologically-important material. The results of a detailed and systematic Rietveld analysis at 20 K are consistent with the coexistence of two monoclinic phases having space groups Cm and Ic respectively, in the approximate ratio 4:1, and thus support the findings of a recent electron diffraction study by Noheda et al. [Phys. Rev. B 66, 060103 (2002)]. The results are compared to those of…
This document reports the x-ray powder diffraction main reflections (intensity threshold >= 100) for possible Fe-related phases forming during the metal-organic vapor phase epitaxy (MOVPE) growth of Fe in NH_3/H_2 mixture on wurtzite-GaN/sapphire. The 2θvalues are given for Cu Kα_1 radiation (1.5406 Å) in the range 25-100 deg (ordered by increasing 2θ). The GaN(000l) and Al_2O_3(000l) are also reported for reference.
A new procedure aiming at folding a powder diffraction 2-D into a 1-D scan is presented. The technique consists of three steps: tracking the beam centre by means of a Simulated Annealing (SA) of the diffraction rings along the same axis, detector tilt and rotation determination by a Hankel Lanczos Singular Value Decomposition (HLSVD) and intensity integration by an adaptive binning algorithm. The X-ray powder diffraction (XRPD) intensity profile of the standard NIST Si 640c sample is used to test the performances. Results show the robustness of the method and its capability of efficiently tagg…
Two novel (and proprietary) strategies for the structural identification of a nanocrystal from either a single high-resolution (HR) transmission electron microscopy (TEM) image or a single precession electron diffraction pattern are proposed and their advantages discussed in comparison to structural fingerprinting from powder X-ray diffraction patterns. Simulations for cubic magnetite and maghemite nanocrystals are used as examples. This is an expanded and updated version of a conference paper that has been published in Suppl. Proc. of TMS 2008, 137th Annual Meeting & Exhibition, Volume 1, Mat…
We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature TS = 282 K. The origin of the phase transition has been attributed to the softening of a transverse acoustic mode stemming from an oxygen octahedral rotation analogous to SrTiO3. Here we demonstrate that the theoretical interpretation is correct by using high resolution laboratory X-ray powder diffraction which evidences a cubic to tetragonal phase transition in EuTiO3. The room temperature structure could be refined in wi…
Polarized neutron diffraction allows to determine the local susceptibility tensor on the magnetic site both in single crystals and powders. It is widely used in the studies of single crystals, but it is still hardly applicable to a number of highly interesting powder materials, like molecular magnets or nanoscale systems because of the low luminosity of existing instruments and the absence of an appropriate data analysis software. We show that these difficulties can be overcome by using a large area detector in combination with the two-dimensional Rietveld method and powder samples with magnet…
The controversies about the structure of the true ground state of pseudorhombohedral compositions of Pb(ZrxTi1-x)O3 (PZT) are addressed using a 6% Sr2+ substituted sample with x=0.550. Sound velocity measurements reveal a phase transition at Tc~279K. The temperature dependence of FWHM of (h00)pc peaks and the unit cell volume also show anomalies around 279K even though there is no indication of any change of space group in the synchrotron X-ray powder diffraction (SXRD) patterns. The neutron powder diffraction patterns reveal appearance of superlattice peaks below Tc~279K confirming the existe…
Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver
DP Technology（DP科技）；Zhongguancun Academy（中关村学院）；The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所凝聚态物理北京实验室）；Shanghai Jiao Tong University（上海交通大学）；National Center for Nanoscience and Technology（国家纳米科学中心）；AI for Science Institute（人工智能科学研究所）；Center for Machine Learning Research, Peking University（北京大学机器学习研究中心）；School of Chemistry, Sun Yat-sen University（中山大学化学学院）；Institute for AIR, Tsinghua University（清华大学人工智能研究院）；Gaoling School of Artificial Intelligence, Renmin University of China（中国人民大学高瓴人工智能学院）；College of Chemistry and Chemical Engineering, Xiamen University（厦门大学化学化工学院）；Institute of Artificial Intelligence, Xiamen University（厦门大学人工智能研究院）；School of Electronic Engineering and Computer Science, Peking University（北京大学电子工程与计算机科学学院）
A considerable challenge is faced by researchers wishing to identify the propagation vector(s) associated with a magnetic structure or a lattice distortion from powder diffraction data, due to the severe destruction of information by powder averaging and search algorithms based on extracted peak positions. In this article a new method is introduced that is based on the points, lines and planes of the Brillouin zone of the crystal structure before the transition. These correspond to different classifications of the translational symmetry of the resultant order and of the Bloch wave that is used…
X-ray diffraction studies of nanoporous gold face the poorly understood diffraction scenario where large coherent crystals are riddled with nanoscale holes. Theoretical considerations derived in this study show that the ligament size of the porous network influences the scattering despite being quasi single crystalline. Virtual diffraction of artificially generated samples confirms the results but also shows a loss of long-range coherency and the appearance of microstrain due to thermal relaxation. Subsequently, a large set of laboratory X-ray investigations of nanoporous gold fabricated by di…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global optimisation using the crystallographic collision detection algorithm in arXiv:1708.03180. decryst employs incremental computation in its global optimisation cycles, which results in dramatic performance enhancement; it is also designed with parallel and distributed computing in mind, allowing for even better performance by simultaneous use of multiple processo…
We applied the analysis of x-ray intensity angular correlation function to dilute ensembles of identical spinel crystals. Firstly, we show that the angular correlation from measured diffraction patterns with many crystals per shot converges to the correlation for single crystal. Secondly, we determined the diffraction pattern from single crystal from diffraction patterns of many crystals. Finally, we discussed the full 3D reciprocal space retrieval and its potential application in solving structure with dilute powder diffraction data, where the intensity fluctuation could be observed on each r…
We report high-resolution neutron powder diffraction on Sr0.61Ba0.39Nb2O6, SBN61, in the temperature range 15-500 K. The results indicate that the low-temperature anomalies (T<100K) observed in the dielectric dispersion are due to small changes in the incommensurate modulation of the NbO6-octahedra, as no structural phase transition of the average structure was observed. This interpretation is supported by specific heat measurements, which show no latent heat, but a glass-like behavior at low temperatures. Furthermore we find that the structural changes connected with the ferroelectric phase t…
We performed neutron powder diffraction experiments on lithium imide Li2NH, and have proposed a revised crystal structure model. Li2NH has a face-centered cubic structure with a partially occupied hydrogen site. Of the possible crystal structure models that represent the obtained data, the model with F-43m symmetry having hydrogen atoms at the 16e site, in which only one hydrogen atom randomly occupies one of the four hydrogen positions around a nitrogen atom, is most probable. For this model, the distance between the nearest nitrogen and hydrogen atoms is 0.82(6)A, and the angle between H-N-H…
This paper introduces the historical development of the symmetries for describing magnetic structures culminating in the derivation of the black and white and colored space groups. Beginning from the Langevin model of the Curie law, it aims to show the challenges that magnetic ordering presented and how different symmetry frameworks were developed to meet them. As well as explaining core ideas, later papers will show how the different schemes are connected. With these goals in mind, the maths related is kept to the minimum required for clarity.
The development of control software for a neutron powder diffraction instrument at the Safari-1 research reactor of South Africa is reported. The software runs under Windows 2000 and incorporates PC-based cards for data acquisition and motion control. It has the capability to collect data from multiple detectors and controls three stepper motors. All stepper motors are equipped with encoders to ensure positional accuracy. The software drivers for detection and motion control are modular so as to enable their incorporation into other applications. Commands are performed in a batch format for th…
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search using simulated annealing, even when they are insufficient for structure determination by themselves (N. Tsujimoto et al., Phys. Rev. Materials 2, 053801 (2018)). In the method, the XRD data are assimilated into the simulation by adding a penalty function to the physical potential energy, where we used a crystallinity-type penalty function defined by the differe…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which the structural transition from tetragonal to orthorhombic and the magnetic ordering take place progressively reduce by similar amounts with increasing Y substitution on account of the progressive chemical pressure increase. We propose that the structural transition could be originated by a cooperative Jahn-Teller distortion involving the alignment of the full…
Contemporary powder-based polycrystalline nickel-base superalloys inherit microstructures and properties that are heavily determined by the thermo-mechanical treatments during processing. Here, the influence of a thermal exposure alone to an alloy powder is studied to elucidate the controlling formation mechanisms of the strengthening precipitates using a combination of atom probe tomography and in-situ neutron diffraction. The initial powder comprised a single-phase supersaturated gamma only; from this, the evolution of gamma-prime volume fraction and lattice misfit was assessed. The initial …
We performed neutron powder diffraction measurements on (Bi$_{0.5}$Na$_{0.5+x}$)TiO$_3$ and (Bi$_{0.5+y}$Na$_{0.5}$)TiO$_3$ to study structural evolution induced by the non-stoichiometry. Despite the non-stoichiometry, the local structure ($r$$\leq$ 3.5 Å) from the pair distribution function analysis is barely affected by the sodium deficit of up to -5 mol%. With increasing pair distance, however, the atomic pair correlations weaken due to the disorder caused by the sodium deficiency. Although the sodium and the bismuth share the same crystallographic site, their non-stoichiometry have rather …
We examine the equations to obtain atomic pair distribution functions (PDFs) from x-ray, neutron and electron powder diffraction data with a view to obtaining reliable and accurate PDFs from the raw data using a largely \emph{ad hoc} correction process. We find that this should be possible under certain circumstances that hold, to a reasonably good approximation, in many modern experiments. We describe a variational approach that could be applied to find data correction parameters that is highly automatable and should require little in the way of user inputs yet results in quantitatively relia…
SrRietveld is a highly automated software toolkit for Rietveld refinement. Compared to traditional refinement programs, it is more efficient to use and easier to learn. It is designed for modern high throughput diffractometers and capable of processing large numbers of data-sets with minimal effort. The new software currently uses conventional Rietveld refinement engines, automating GSAS and FullProf refinements. However, as well as automating and extending many tasks associated with these programs, it is designed in a flexible and extensible way so that in the future these engines can be repl…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By combining both methods reliable data for the elastic properties of rock-salt type alpha- and high-pressure beta-PbS could be obtained. beta-PbS could be determined to crystallise in the CrB-type (B33), with space group Cmcm. The reversible ferro-elastic alpha/beta transition is of first order. It is accompanied by a large volume discontinuity of about 5% and a coexi…
During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while remarkable variation of the a/c lattice-parameter ratio raises strong doubts about its uniqueness. Here the Rietveld refinement of the crystal structure of the high pressure - high temperature boron phase synthesized by a direct solid-state transformation of rhombohedral beta-B106 at 20 GPa and 2500 K has been reported for the first time. Although this boron allotrop…
Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases it is suffcient to determine one lattice parameter or the lattice spacing along a certain, high-symmetry direction, e.g. in order to determine the composition in a substitution series by taking advantage of Vegard's rule. Here we present a guide to accurate measurements of single crystals with dimensions ranging from 200 $μ$m up to several millimeter using a standard powder diffractometer in Bragg-Brentano geometry. The correction…
The magnetic structure of the mixed antiferromagnet NdMn$_{0.8}$Fe$_{0.2}$O$_3$ was resolved. Neutron powder diffraction data definitively resolve the Mn-sublattice with a magnetic propagation vector ${\bf k} = (000)$ and with the magnetic structure (A$_x$, F$_y$, G$_z$) for 1.6~K~$< T < T_N (\approx 59$~K). The Nd-sublattice has a (0, f$_y$, 0) contribution in the same temperature interval. The Mn sublattice undergoes spin-reorientation transition at $T_1 \approx 13$~K while the Nd magnetic moment keep ordered abruptly increases at this temperature. Powder X-ray diffraction shows a strong mag…
We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3 -xBaTiO3 (NNBTx). The dielectric constant is measured both as a function of temperature and frequency. It shows an anomaly at different temperatures in cooling and heating cycles and exhibits a large thermal hysteresis of 150 K for the composition x=0.03. The dielectric constant is found to be dispersive in nature and suggests a relaxor ferroelectric behavior. In order to explore structural changes as a…
The modulated structure of the martensite phase of Ni2MnGa is revisited using high resolution synchrotron x-ray powder diffraction (SXRPD) measurements, which reveals higher order satellite reflections up to the 3rd order and phason broadening of the satellite peaks. The structure refinement, using the (3+1) dimensional superspace group approach, shows that the modulated structure of Ni2MnGa can be described by orthorhombic superspace group Immm(00$γ$)s00 with lattice parameters a= 4.21861(2) Å, b= 5.54696(3) Å, and c= 4.18763(2) Å and an incommensurate modulation wave vector q= 0.43160(3)c*= …
The magnetic ground state of polycrystalline Néel skyrmion hosting material GaV$_4$S$_8$ has been investigated using ac susceptibility and powder neutron diffraction. In the absence of an applied magnetic field GaV$_4$S$_8$ undergoes a transition from a paramagnetic to a cycloidal state below 13~K and then to a ferromagnetic-like state below 6~K. With evidence from ac susceptibility and powder neutron diffraction, we have identified the commensurate magnetic structure at 1.5 K, with ordered magnetic moments of $0.23(2)~μ_{\mathrm{B}}$ on the V1 sites and $0.22(1)~μ_{\mathrm{B}}$ on the V2 site…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of structural phase transitions ranging from non-polar antiferrodistortive to ferroelectric and antiferroelectric in nature. Discontinuous jump in lattice parameters is found only at 633 K that indicates that the transition of orthorhombic antiferroelectric P (space group Pbcm) to R (space group Pbnm) phase is first order in nature, while other successive phase trans…
The magnetic ordering of La$_{1/3}$Sr$_{2/3}$FeO$_3$ perovskite has been studied by neutron powder diffraction and $^{57}$Fe Mössbauer spectroscopy down to 2 K. From symmetry analysis, a chiral helical model and a collinear model are proposed to describe the magnetic structure. Both are commensurate, with propagation vector k = (0,0,1) in R-3c space group. In the former model, the magnetic moments of Fe adopt the magnetic space group P3$_{2}$21 and have helical and antiferromagnetic ordering propagating along the c axis. The model allows only one Fe site, with a magnetic moment of 3.46(2) $μ_{…
PowderLine: a programmatic powder diffraction analysis application
National Synchrotron Light Source II, Brookhaven National Laboratory（美国国家同步光源二号，布鲁海文国家实验室）；Materials Science and Engineering, University of Florida（佛罗里达大学材料科学与工程）
Representative compounds of the new family of magnetic materials Gd5-xNdxSi4 were analyzed by X-ray diffraction at the XRD1 beamline at LNLS. To reduce X-ray absorption, thin layers of the powder samples were mounted outside the capillaries and measured in Debye-Scherrer geometry as usual. The X-ray diffraction analyses and the magnetometry results indicate that the behavior of the magnetic transition temperature as a function of Nd content may be directly related to the average of the four smallest interatomic distances between different rare earth sites of the majority phase of each compound…
The high-pressure synthesized quasi-one-dimensional compounds NaMn$_2$O$_4$ and Li$_{0.92}$Mn$_2$O$_4$ are both antiferromagnetic insulators, and here their atomic and magnetic structures were investigated using neutron powder diffraction. The present crystal structural analyses of NaMn2O4 reveal that Mn3+/Mn4+ charge-ordering state exist even at low temperature (down to 1.5 K). It is evident from one of the Mn sites shows a strongly distorted Mn3+ octahedra due to the Jahn-Teller effect. Above TN = 39 K, a two-dimensional short-range correlation is observed, as indicated by an asymmetric diff…
Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science
Faculty of Mechanical Engineering, Czech Technical University in Prague（布拉格捷克理工大学机械工程学院）；Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague（布拉格捷克理工大学核科学与物理工程学院）；FZU – Institute of Physics of the Czech Academy of Sciences（捷克科学院物理研究所）
Crystal Shape and Lattice Deformation in Powder Diffraction
Saudi Aramco（沙特阿美）；Diamond Light Source (United Kingdom)（英国钻石光源）；Indiana University Bloomington（印第安纳大学布鲁明顿分校）；Friedrich-Alexander-Universität Erlangen-Nürnberg（埃尔朗根-纽伦堡弗里德里希·亚历山大大学）
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where local symmetry is often significantly lower than the average symmetry. According to recent studies, two-phase co-existence in the vicinity of the MPB is a thermodynamical necessity. Significantly different structural models for PZT with $x$ in the vicinity of the MPB have recently been published. Structural models, based on x-ray, neutron and electron diffract…
The Ho2Ti2O7, Er2Ti2O7 and Yb2Ti2O7 pyrochlores were studied by synchrotron X-ray diffraction to determine whether the (002) peak, forbidden in the pyrochlore space group Fd-3m but observed in single crystal neutron scattering measurements, is present due to a deviation of their pyrochlore structure from Fd-3m symmetry. Synchrotron diffraction measurements on precisely synthesized stoichiometric and non-stoichiometric powders and a crushed floating zone crystal of Ho2Ti2O7 revealed that the (002) reflection is absent in all cases to a sensitivity of approximately one part in 30,000 of the stro…
X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；Condensed Matter Physics Data Center, Chinese Academy of Sciences（中国科学院凝聚态物理数据中心）；Shanghai Artificial Intelligence Laboratory（上海人工智能实验室）；University of Science and Technology of China（中国科学技术大学）；Fudan University（复旦大学）
Ab-initio Crystal Structure Determination from Powder X-Ray Diffraction
University of North Carolina at Charlotte（北卡罗来纳大学夏洛特分校）；North Carolina Battery Complexity, Autonomous Vehicle and Electrification (BATT CAVE) Research Center（北卡罗来纳电池复杂性、自动驾驶与电气化（BATT CAVE）研究中心）
This paper explores optimal methods for obtaining one-dimensional (1D) powder pattern intensities from two-dimensional (2D) planar detectors with good estimates of their standard deviations. We describe methods to estimate uncertainties when the same image is measured in multiple frames as well as from a single frame. We show the importance of considering the correlation of diffraction points during the integration and the re-sampling process of data analysis. We find that correlations between adjacent pixels in the image can lead to seriously overestimated uncertainties if it is neglected in …
Synchrotron powder diffraction data were measured on various gas hydrates prepared at different fugacities and recovered to low temperatures. The data extend to sin θ/λ values of at least 1.01 Å-1, in some cases up to 1.48 Å-1, i.e. at least 3 times further in reciprocal space than the best single crystal data obtained so far. Here the results of CO2-hydrate are presented in detail. Structural information is obtained from Rietveld refinements to unprecedented precision. All H-bonded O-O distances are found to be close to 2.75-2.76 Å, i.e. very close to the values in ice Ih; differences between…
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data
Enhancement of second harmonic generation (SHG) efficiency and the correlation between crystalline perfection and SHG with urea doping on tristhioureazinc(II) sulphate (ZTS) single crystals have been investigated. ZTS is a potential semiorganic nonlinear optical (NLO) material. Pure and urea doped single crystals of ZTS have been successfully grown by slow evaporation solution technique (SEST). Presence of dopants has been confirmed and analyzed by Fourier transform infrared (FTIR) spectrometer. The influence of urea doping at different concentrations on the crystalline perfection has been tho…
