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Journal articles on the topic 'Powder X-Ray Diffraction Analysi'

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Published: 3 June 2025

Last updated: 22 June 2025

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1

Cox, D. E. "Synchrotron X-Ray Powder Diffraction." MRS Bulletin 12, no. 1 (1987): 16–20. http://dx.doi.org/10.1557/s088376940006869x.

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X-ray powder diffraction is one of the most widely used techniques by scientists engaged in the synthesis, analysis, and characterization of solids. It is estimated that there are now about 25,000 users throughout the world, of which about one third are in the United States. Any single-phase polycrystalline material gives an x-ray pattern which can be regarded as a unique “fingerprint,” and modern automated search-and-match techniques used in conjunction with the Powder Diffraction File (maintained by the International Center for Diffraction Data, Swarthmore, PA) allow routine analysis of samples in minutes. From an x-ray pattern of good quality it is possible to determine unit cell parameters with high accuracy and impurity concentrations of 1-5%, so that powder techniques are extremely valuable in phase equilibrium studies and residual stress measurements, for example. In addition, a detailed analysis of line shapes gives information about physical properties such as the size and shape of the individual crystallites, microscopic strain, and stacking disorder.In the early days of crystallography many simple (and some not-so-simple) structures were solved from x-ray powder diffraction patterns, but the obvious limitations to the number of individual reflection intensities which can be estimated and the increasing sophistication of single-crystal techniques resulted in a decline in the importance of this application in the 1950s and 1960s.

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2

Mammadli, P. R., and D. M. Babanly. "POWDER X-RAY DIFFRACTION STUDY OF THE Cu3SbS3-CuI SYSTEM." Chemical Problems 21, no. 1 (2023): 57–63. http://dx.doi.org/10.32737/2221-8688-2023-1-57-63.

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The nature of phase equilibria in the Cu3SbS3-CuI binary system over the entire concentration range were studied by means of the powder X-ray diffraction analysis (PXRD) for the first time at room temperature. It was found that the sample containing 66.7 mol.% CuI composed of a single phase and has a powder diffraction pattern completely different from the constituent phases of the system under study. The crystal lattice type and parameters, that were determined on the basis of the X-ray diffraction pattern of this sample using the TOPAS 4.2 and EVA computer programs are fully consistent with the literature data of the Cu5SbS3I2 four-component compound. The copper (I) iodide rich samples of the system consist of a two-phase mixture of Cu5SbS3I2 and CuI phases. However, the system is unstable in the Cu5SbS3I2-Cu3SbS3 composition range. In this concentration interval, the system is characterized by complex physico-chemical interaction of the initial components.

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3

Piovesan, Rebecca, Maria Chiara Dalconi, Lara Maritan, and Claudio Mazzoli. "X-ray powder diffraction clustering and quantitative phase analysis on historic mortars." European Journal of Mineralogy 25, no. 2 (2013): 165–75. http://dx.doi.org/10.1127/0935-1221/2013/0025-2263.

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4

Needham, F., J. Faber, T. G. Fawcett, and D. H. Olson. "X-ray powder diffraction analysis of tegafur." Powder Diffraction 21, no. 3 (2006): 245–47. http://dx.doi.org/10.1154/1.2210952.

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An experimental X-ray powder diffraction pattern was produced and analyzed for alpha-polymorphic tegafur, also called Ftorafur (an antineoplastic agent). The indexed data matched the powder patterns in the ICDD PDF-4/Organics database calculated from the reported single-crystal X-ray diffraction data in the Cambridge Structural Database. Alpha tegafur has a triclinic crystal system, with reduced cell parameters of a=16.720(6) Å, b=9.021(5) Å, c=5.995(3) Å, α=93.66(4)°, β=93.15(8)°, γ=100.14(4)°. There are four formula units contained in one unit cell. The cell volume and space group were determined to be 886.27 Å3 and P-1, respectively.

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5

Palmer, David C. "Digital analysis of X-ray films." Mineralogical Magazine 61, no. 406 (1997): 453–61. http://dx.doi.org/10.1180/minmag.1997.061.406.11.

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AbstractHigh-resolution intensity profiles can be generated from X-ray diffraction films using a desk-top scanner and computer image analysis. The resulting intensity profiles have spatial resolutions equal to, or exceeding that of modern powder diffractometers — at a fraction of the cost. This technique provides an economical way of preserving the information stored in libraries of old (and deteriorating) powder diffraction films. The same technique can also be extended to permit quantitative analysis of single-crystal diffraction films.

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6

Davis, B. L., and M. N. Spilde. "Quantitative X-ray powder diffraction analysis applied to transmission diffraction." Journal of Applied Crystallography 23, no. 4 (1990): 315–20. http://dx.doi.org/10.1107/s0021889890003879.

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7

Needham, F., C. E. Crowder, J. W. Reid, T. G. Fawcett, and J. Faber. "X-ray powder diffraction analysis of imipenem monohydrate." Powder Diffraction 27, no. 1 (2012): 20–24. http://dx.doi.org/10.1017/s0885715612000048.

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An experimental X-ray powder diffraction pattern was produced and analyzed for imipenem monohydrate, an antimicrobial pharmaceutical agent. Although there are no experimental powder patterns in the ICDD PDF-4/Organics Database, there is one powder pattern calculated with single-crystal X-ray diffraction data from the Cambridge Structural Database. Here, we report the refined experimental powder diffraction data for imipenem monohydrate. These data for imipenem monohydrate are consistent with an orthorhombic crystal system having reduced unit-cell parameters of a = 8.2534(3) Å, b = 11.1293(4) Å, and c = 15.4609(6) Å. The resulting unit-cell volume, 1420.15(15) Å3, indicates four formula units per unit cell. Observed peaks are consistent with the P212121 space group.

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8

Rodriguez, Mark A., James J. M. Griego, Harlan J. Brown-Shaklee, Mia A. Blea-Kirby, John F. Ihlefeld, and Erik D. Spoerke. "X-ray powder diffraction study of La2LiTaO6." Powder Diffraction 30, no. 1 (2014): 57–62. http://dx.doi.org/10.1017/s0885715614001183.

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The structure of La2LiTaO6 has been derived from the powder X-ray powder diffraction (XRD) data. La2LiTaO6 is monoclinic with unit-cell parameters a = 5.621(1) Å, b = 5.776(1) Å, c = 7.954(2) Å, β = 90.34(2)°, space group P21/n (14), and Z = 2. The structure of La2LiTaO6 is an ordered perovskite with alternating Li and Ta octahedra. A new set of powder XRD data (d-spacing and intensity listing) has been generated to replace entry 00-039-0897 within the Powder Diffraction File. The newly elucidated structural data for La2LiTaO6 shall facilitate quantitative analysis of this impurity phase which is often observed during synthesis of the fast-ion conductor phase Li5La3Ta2O12.

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9

Nong, Liangqin, and Lingmin Zeng. "X-ray powder diffraction study on ErNi2Ge2." Powder Diffraction 14, no. 2 (1999): 145–46. http://dx.doi.org/10.1017/s0885715600010472.

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An X-ray diffraction pattern for ErNi2Ge2 at room temperature is reported. ErNi2Ge2 is tetragonal with lattice parameters a=4.0191(2) Å, c=9.7643(2) Å, space group I4/mmm, and Z=2. The lattice parameters derived from Rietveld analysis agree well with the results of a least-squares refinement.

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10

Kincaid, P. J., R. A. Newman, and T. G. Fawcett. "Instrumental Capabilites in X-Ray Diffraction Analysis: Comparative Techniques." Advances in X-ray Analysis 30 (1986): 407–12. http://dx.doi.org/10.1154/s0376030800021558.

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The following study is an evaluation of several different types of instrumentation available for use in powder x-ray diffraction work. The particular units used are those at the Dow Chemical Company x-ray diffraction lab. The variety of instrumentation allows analyses from routine phase identification to more specialized work such as low-angle x-ray diffraction of polymers and high-resolution analysis for cell parameter refinements.The purpose of this work is to compare the relative capabilities of these different instruments under typical day-to-day operating conditions. While not a comprehensive study, the conclusions drawn should be applicable to powder x-ray diffraction in general.

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11

McCarthy, Gregory J., Kyli J. Martin, Jean M. Holzer, Dean G. Grier, Wayne M. Syvinski, and Darred W. Nodland. "Calculated Patterns in X-Ray Powder Diffraction Analysis." Advances in X-ray Analysis 35, A (1991): 17–23. http://dx.doi.org/10.1154/s0376030800008624.

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AbstractCalculated patterns play an essential role in X-ray powder diffraction analysis. This paper gives examples of their use in qualitative analysis for evaluating and supplementing reference patterns in the ICDD Powder Diffraction File (PDF), in quantitative analysis for calculating Reference Intensity Ratios (RIRs), in ceil parameter refinements for indexing of low-symmetry/large unit cell diffractograms, in powder pattern determination for validating intensities and recognizing preferred orientation, in new materials synthesis for verification of structure type and phase purity, and for modeling the effects of solid solution substitution.

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12

Fewster, Paul F. "A new theory for X-ray diffraction." Acta Crystallographica Section A Foundations and Advances 70, no. 3 (2014): 257–82. http://dx.doi.org/10.1107/s205327331400117x.

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This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the `Bragg position' even if the `Bragg condition' is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many `Bragg positions'. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on `Bragg-type' scatter. The role of dynamical effects (extinctionetc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the `background'. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models.

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13

Liang, Zhen-Hua, Kai-Bin Tang, Qian-Wang Chen, and Hua-Gui Zheng. "RbCa2Nb3O10from X-ray powder data." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): i44. http://dx.doi.org/10.1107/s1600536809018157.

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Rubidium dicalcium triniobate(V), RbCa2Nb3O10, has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion–Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO3perovskite structure along theabplane. The rubidium ions (4/mmmsymmetry) are located in the interstitial space.

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14

Ortiz-Cruz, A., C. Santolalla, E. Moreno, J. A. de los Reyes-Heredia, and J. Alvarez-Ramirez. "Fractal analysis of powder X-ray diffraction patterns." Physica A: Statistical Mechanics and its Applications 391, no. 4 (2012): 1642–51. http://dx.doi.org/10.1016/j.physa.2011.10.008.

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15

Corbi, Pedro P., Petr Melnikov, and Antonio C. Massabni. "X-ray powder diffraction analysis of methionine sulfoxide." Powder Diffraction 16, no. 3 (2001): 163–64. http://dx.doi.org/10.1154/1.1383081.

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Powder X-ray diffraction data for methionine sulfoxide, C5H11NO3S, obtained from the commercial amino acid, are presented in this work. Monoclinic cell parameters are: a=15.500 Å; b=3.820 Å; c=13.490 Å; β=97.300 °.

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16

Monger, Gerald, and Peter Varlashkin. "X-ray powder diffraction analysis of abacavir hemisulfate." Powder Diffraction 20, no. 3 (2005): 241–45. http://dx.doi.org/10.1154/1.1948390.

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The room temperature powder pattern of abacavir hemisulfate (anti-HIV reverse transcriptase compound) was indexed using 2θ values obtained from a powder pattern spiked with an internal standard. The resulting unit cell values for the monoclinic I2 cell [nonstandard setting of C2 (No. 5)] are a=13.278(1) Å, b=8.437(1) Å, c=14.259(2) Å, β=93.87(1)°. There are two formula units [(C14H16N6O)2.H2SO4] per unit cell and Dx=1.390 g∕cm3.

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17

Brown, Nathan P., Tommy Ao, Daniel H. Dolan, Marcus D. Knudson, and J. Matthew D. Lane. "DENNIS: a design and analysis tool for dynamic material x-ray diffraction experiments." Journal of Instrumentation 19, no. 07 (2024): P07030. http://dx.doi.org/10.1088/1748-0221/19/07/p07030.

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Abstract We present DENNIS (Diffraction Experiment desigN and aNalysiS): a graphical software tool useful for the design and analysis of dynamic x-ray diffraction experiments, such as those performed on the Z Pulsed Power Facility, Thor Pulsed Power Generator, and Dynamic Compression Sector (DCS) of the Advanced Photon Source. DENNIS provides rapid powder and single-crystal diffraction pattern predictions and powder diffraction pattern image integration in three-dimensional geometries. Additional features include crystallographic information file reading, image processing, and synthetic diffraction pattern image generation. We overview the software's capabilities, detail the prediction and integration methodologies, and provide example implementations on Z and DCS experiments.

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18

Chandra, Amreesh, and Dhananjai Pandey. "Evolution of crystallographic phases in the system (Pb1−xCax)TiO3: A Rietveld study." Journal of Materials Research 18, no. 2 (2003): 407–14. http://dx.doi.org/10.1557/jmr.2003.0052.

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X-ray powder diffraction studies on (Pb1−xCax)TiO3 ceramic powders revealed the presence of superlattice reflections due to antiphase and inphase tilts of oxygen octahedra for x ≥ 0.421. Rietveld analysis of the powder x-ray diffraction data confirmed that the structure of (Pb1-xCax)TiO3 is orthorhombic with Pbnm space group and a−a−c+ tilt system for x ≥ 0.421. For compositions with 0 < x ≤ 0.416, the structure was tetragonal, and the tetragonality decreased with increasing Ca2+ content.

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19

Dragoi, Danut. "Peak Broadening in Asymmetric Powder Diffraction." Advances in X-ray Analysis 36 (1992): 603–7. http://dx.doi.org/10.1154/s0376030800019248.

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AbstractIn the case of asymmetric X-Ray powder diffraction, usually used for stress analysis, the peak broadening is a function of the following instrumental parameters: divergence angle of incident and diffracted X-Ray beams (equatorial divergence), divergence angle of Soller slits (axial divergence), tilt angle ψ, and the intrinsic parameters of the sample (Bragg angle, size and mosaicity of the microcrystals, crystallographic imperfections due to atom impurities). This effect of peak broadening is discussed quantitatively, independent of the form of the peak, by using an approximation of a constant distribution of the intensities of diffracted X-Ray beams. The broadening effect due only to the ψ tilt of the sample surface is studied in this work. The results are compared with experimental data obtained on ceramic composite material: α-Al2O3/SiC(whisker).

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20

Singh, Raj P., Michael J. Miller, and Jeffrey N. Dann. "X-ray diffraction analysis of (Na0.6H0.4)(Ta0.7Nb0.3)O3." Powder Diffraction 14, no. 3 (1999): 231–33. http://dx.doi.org/10.1017/s0885715600010587.

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(Na0.6H0.4)(Ta0.7Nb0.3)O3 was synthesized by heating a tantalum/niobium scale containing two sodium tantalate/niobate phases :Na14(Ta0.7Nb0.3)12O37·31H2O and NaH2Ta0.7Nb0.3O4. Powder X-ray diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 indicated it to be a cubic perovskite (ABO3/ReO3 type structure) with unit cell a0=3.894 Å. The compound is analogous to the mineral lueshite (NaNbO3), and to the high temperature forms of NaTaO3 and NaNbO3. Powder diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 will be useful in the analysis of synthetic tantalum/niobium concentrates.

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21

Kimura, Fumiko, Wataru Oshima, Hiroko Matsumoto, et al. "Magnetically Oriented Powder Crystal to Indexing and Structure Determination." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1560. http://dx.doi.org/10.1107/s2053273314084393.

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In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.

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22

(MS.), NEELAM SAXENA, D. JUNEJA H., and N. MUNSHI K. "Synthetic, Spectral, Thermal and Powder X-ray Diffraction Studies on some Coordination Polymers of Zinc(II) and Cadmium(II)." Journal of Indian Chemical Society Vol. 70, Nov-Dec 1993 (1993): 943–49. https://doi.org/10.5281/zenodo.5947639.

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Department of Chemistry, Nagpur University, Nagpur-440 010 <em>Manuscript received 31 August 1993</em> Three new his-ligands, viz. sebacyl-bis-hydroxamic acid (SHA), adipyl-bis-hydroxamic acid (AHA) and fumaryl-bishydroxamic acid (FHA) and their coordination polymers with Zn<sup>II</sup> and Cd<sup>II</sup> have been prepared. These coordination polymers have been characterised by elemental analysis, thermal, infrared spectral and <em>X</em>-ray diffraction studies. These polymers have considerable thermal stability and are insoluble in almost all common organic solvents. Thermogravimetric curves have been analysed critically and discussed in detail. The use of Freeman-Carroll and Sharp-Wentworth methods have been made to evaluate activation energy and thermal stability of these polymers. The values of thermal activation energy calculated with the help of both these methods are in good agreement. Thermodynamic parameters such as free energy change, entropy change, apparent entropy change and the frequency factor have also been evaluated by using the data of Freeman-Carroll method. The decomposition pattern observed on the TGA curves, have been analysed and the conclusions drawn have been further confirmed by DTA studies. Powder X-ray diffraction studies have been undertaken to determine lattice parameters viz. crystal system, crystal lattice edge, volume and crystallite size.

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23

Tobien, Ailette Aguila, and Peter Varlashkin. "X-ray powder diffraction analysis of ±-fenoprofen calcium dihydrate." Powder Diffraction 17, no. 3 (2002): 244–46. http://dx.doi.org/10.1154/1.1489999.

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The current JCPDS powder pattern for the racemic compound fenoprofen calcium dihydrate (card No. 44-1790) is unindexed. Previously we reported the single crystal data, determined at −100 °C, for this material (Zhu et al., 2001). Using 2θ values obtained from a powder pattern spiked with internal standards, we indexed the room temperature powder pattern. The resulting unit cell values for the monoclinic P21/n cell are a=19.018 Å, b=7.738 Å, c=19.472 Å, β=91.66°.

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24

Bish, D. L., and Steve J. Chipera. "Accuracy in Quantitative X-ray Powder Diffraction Analyses." Advances in X-ray Analysis 38 (1994): 47–57. http://dx.doi.org/10.1154/s0376030800017638.

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Abstract Accuracy, or how well a measurement conforms to the true value of a parameter, is important in XRD analyses in three primary areas, 1) 26 position or d-spacing; 2) peak shape; and 3) intensity. Instrumental factors affecting accuracy include zero-point, axial-divergence, and specimen- displacement errors, step size, and even uncertainty in X-ray wavelength values. Sample factors affecting accuracy include specimen transparency, structural strain, crystallite size, and preferred orientation effects. In addition, a variety of other sample-related factors influence the accuracy of quantitative analyses, including variations in sample composition and order/disorder. The conventional method of assessing accuracy during experimental diffractometry measurements is through the use of certified internal standards. However, it is possible to obtain highly accurate d-spacings without an internal standard using a well-aligned powder diffractometer coupled with data analysis routines that allow analysis of and correction for important systematic errors. The first consideration in such measurements is the use of methods yielding precise peak positions, such as profile fitting. High accuracy can be achieved if specimen-displacement, specimen- transparency, axial-divergence, and possibly zero-point corrections are included in data analysis. It is also important to consider that most common X-ray wavelengths (other than Cu Kα1) have not been measured with high accuracy. Accuracy in peak-shape measurements is important in the separation of instrumental and sample contributions to profile shape, e.g., in crystallite size and strain measurements. The instrumental contribution must be determined accurately using a standard material free from significant sample-related effects, such as NIST SRM 660 (LaB6). Although full-pattern fitting methods for quantitative analysis are available, the presence of numerous systematic errors makes the use of an internal standard, such as a-alumina mandatory to ensure accuracy; accuracy is always suspect when using external-standard, constrained-total quantitative analysis methods. One of the most significant problems in quantitative analysis remains the choice of representative standards. Variations in sample chemistry, order-disorder, and preferred orientation can be accommodated only with a thorough understanding of the coupled effects of all three on intensities. It is important to recognize that sample preparation methods that optimize accuracy for one type of measurement may not be appropriate for another. For example, the very fine crystallite size that is optimum for quantitative analysis is unnecessary and can even be detrimental in d-spacing and peak shape measurements.

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25

Xiao, Yanan, Shinjiro Hayakawa, Yohichi Gohshi, et al. "A Rietveld-analysis program for X-ray powder spectro-diffractometry." Powder Diffraction 14, no. 2 (1999): 106–10. http://dx.doi.org/10.1017/s088571560001037x.

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In order to exploit X-ray powder spectro-diffractometry, the program RIETAN-97ß for refining crystal structure and lattice parameters by the Rietveld method was modified extensively. The resulting software can be used to refine anomalous scattering factors, fr and fi, for specified crystallographic sites near the X-ray absorption edge of a particular element. The effectiveness of the modified software was tested by using powder diffraction patterns simulated by the original RIETAN-97ß software and a series of measured powder diffraction patterns of Fe3O4 with incident X-ray energies near the absorption edge of iron.

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26

Huang, TC. "Precision Peak Determination in X-ray Powder Diffraction." Australian Journal of Physics 41, no. 2 (1988): 201. http://dx.doi.org/10.1071/ph880201.

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A systematic study of the derivative methods for peak search analysis of X-ray powder diffraction data was made to evaluate the relative merits of the methods. Results of analysing computer simulated diffraction peaks show that the peak positions can be precisely determined by the first derivative of a least-squares fitted cubic polynomial. The technique has an accuracy of 0 . 00 1" and precisions ranging from �0�003" to 0�02" depending on the levels of counting statistical noise. The study also shows that reliable resolution of overlaps has been obtained using the second derivative of a quadratic/cubic polynomial. A method of combining the first derivative of a cubic polynomial and the second derivative quadratic/cubic polynomial has thus been used for precision peak search analysis. The combined first/second derivative method has been tested with experimental diffraction patterns recorded with various step sizes, levels of counting statistical noise and degrees of overlaps. Analysis results agree with those obtained from the computer simulated data. A comparison between the peak search and the profile fitting results showed good matches in the peak positions but relatively poor agreements in the peak intensities especially for the heavily overlapping peaks

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27

de Andrade, Mônica C., Geysa N. Carneiro, Elizabeth L. Moreira, Jorge C. Araújo, and Valéria C. A. Moraes. "Synthesis and Characterization of Barium Titanate by Solid-State Reaction." Materials Science Forum 802 (December 2014): 285–90. http://dx.doi.org/10.4028/www.scientific.net/msf.802.285.

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Solid-state reactions were used to synthesize pure and doped barium titanate powder. Barium titanate formation with tetragonal perovskite structure was detected by X-ray diffraction and occurred at a temperature above 700°C for pure powder and 500°C for doped powder. However, quite crystalline samples were observed only at 800oC and 600°C for pure and doped barium titanate, respectively, what made the refinement of the synthesized powders possible. They were characterized by X-ray diffraction and Fourier transform infrared spectroscopy and scanning electron microscopy. X-ray diffraction data was analyzed by using the Fullprof Rietveld refinement approach, Thompson-Cox-Hastings pseudo-Voigt with function. The refinement method was effective in the study of the temperature influence on the microstructure of the analysis of pure and doped barium titanate.

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28

Nørlund Christensen, A., MS Lehmann, and M. Nielsen. "Solving Crystal Structures from Powder Diffraction Data." Australian Journal of Physics 38, no. 3 (1985): 497. http://dx.doi.org/10.1071/ph850497.

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High resolution powder data from both neutron and X-ray (synchrotron) sources have been used to estimate the possibility of direct structure determination from powder data. Two known structures were resolved by direct methods with neutron and X-ray data. With synchrotron X-ray data, the measured range of data was insufficient for a structure analysis, but the R-factor calculations showed the intensities extracted from the profile data to be of acceptable quality. The results were used to estimate the largest structure that might be solved using routine techniques. It was found that the limit would be near twenty atoms in the asymmetric part of a centro-symmetric structure.

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29

Als-Nielsen, Jens. "X-ray powder diffraction for charge density studies." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1339. http://dx.doi.org/10.1107/s2053273314086604.

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Issues concerning optimal powder diffraction at synchrotron sources for charge density studies will be discussed. These include beam qualities (energy, bandwidth, brillance, flux) as well as sample environmnet (vaccuum, capillary, temperature) and detector type (image plate, crystal analyzer). Simple on-line analysis in obtaining structure factors will be presented.

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30

PuLan, Yu, Ding Shuang, Qiao Yuan Yuan, Yao XinKan, Zhang HaiYue, and Lin ShaoFan. "X-ray powder diffraction studies of multipyrazole series compounds." Powder Diffraction 16, no. 4 (2001): 231–35. http://dx.doi.org/10.1154/1.1404981.

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X-ray powder diffraction data are reported for a series of multipyrazole compounds in this paper. This work shows that the unit cell dimensions determined by single crystal agree well with those of powder diffraction analysis.

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31

Fitch, Andrew N. "Applications of High-Resolution Powder X-Ray Diffraction." Solid State Phenomena 130 (December 2007): 7–14. http://dx.doi.org/10.4028/www.scientific.net/ssp.130.7.

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The highly-collimated, intense X-rays produced by a synchrotron radiation source can be harnessed to build high-resolution powder diffraction instruments with a wide variety of applications. The general advantages of using synchrotron radiation for powder diffraction are discussed and illustrated with reference to the structural characterisation of crystalline materials, atomic PDF analysis, in-situ and high-throughput studies where the structure is evolving between successive scans, and the measurement of residual strain in engineering components.

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32

Kahlenberg, V., M. Wendschuh-Josties, R. X. Fischer та ін. "X-ray powder diffraction data for δ-Na2Si2O5". Powder Diffraction 15, № 2 (2000): 139–41. http://dx.doi.org/10.1017/s0885715600011003.

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The X-ray powder diffraction data for δ-Na2Si2O5 are reported. The sample was prepared from water glass solution applied to pressed powder tablets of finely ground quartz using a heating program with a maximal temperature of 700 °C. The crystallographic data for δ-disilicate obtained from a Rietveld analysis are: space group P21/n, a=8.3818(4) Å, b=12.0726(5) Å, c=4.8455(2) Å, β=90.303(5)°, V=490.31 Å3, Z=4, and Dcalc.=2.468 g/cm3.

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33

Fitzpatrick, Joan. "Powder X-Ray Diffraction Data of Florencite-(Nd)." Powder Diffraction 1, no. 4 (1986): 330. http://dx.doi.org/10.1017/s0885715600012021.

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Florencite-(Nd) [(Nd,Ce)Al3(PO4)2(OH)6], was first described by Milton and Bastron (1971) from fracture surfaces in weathered cherts of the Franciscan Complex, south of Sausalito in Marin County, California. Florencite-(Nd) occurred there as a moderate-brown pulverulent earthy material; individual crystals were not discernible under microscopic examination. A semi-quantitative spectrographic analysis showed the presence of Nd (3 wt. %) and Ce (0.5 wt. %). No powder data for florencite-(Nd) exists in the current powder diffraction file.

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PERDIKATSIS, V., and V. PSYCHARIS. "X-Ray powder diffraction of mineralogical samples by X-Ray goebel mirrors." Bulletin of the Geological Society of Greece 34, no. 3 (2001): 883. http://dx.doi.org/10.12681/bgsg.17105.

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Comparative studies are presented on a series of standard and mineralogical samples with X-ray powder diffraction methods, which have been made with a diffractometer possessing the traditional Bragg-Brentano geometry and a second one equipped with a parabolic Goebel mirror (parallel optics). The diffractometers with the Bragg-Brentano geometry are used extensively for the analysis of polycrystalline samples, the main drawback of which is the high expertise needed by the user in order to maintain an instrument in perfect alignment and the careful preparation of the studied samples. Samples measured with a Goebel mirror in parallel optics are free from displacement errors caused by the displacement of the surface or by the surface roughness of the samples. The advantages of the parallel optics are valuable in the case of study of mineralogical samples with the same structure and variable chemical composition (feldspars, amphiboles, pyroxenes, clays etc.) or samples with irregular shapes. Another advantage of Goebel mirrors is the high intensity.

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35

Maclean, AL, GJ Foran, BJ Kennedy, P. Turner, and TW Hambley. "Structural Characterization of Nickel(II) Tetraphenylporphyrin." Australian Journal of Chemistry 49, no. 12 (1996): 1273. http://dx.doi.org/10.1071/ch9961273.

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The structure of 5,10,15,20-tetraphenylporphinatonickel(II) ([Ni( tpp )]) has been studied by both X-ray diffraction (powder and single-crystal methods) and EXAFS. The bond lengths obtained from analysis of the EXAFS agree, within standard deviations, with those obtained from the X-ray diffraction studies. The Ni-N bond length of 1.93(1) Ǻ agrees especially well with the value of 1.931(2) Ǻ obtained from the single-crystal analysis. The powder X-ray diffraction pattern, collected by using synchrotron radiation, is presented.

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36

Bayliss, Peter, and Slade St J. Warne. "Powder X-Ray Diffraction Data of Magnesium-Chlorophoenicite." Powder Diffraction 2, no. 4 (1987): 225–26. http://dx.doi.org/10.1017/s0885715600012835.

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AbstractMagnesium-chlorophoenicite may be differentiated from the Mn-analogue chlorophoenicite, because for magnesium-chlorophoenicite at 7Å, whereas for chlorophoenicite.In a review of the literature for the Mineral Powder Diffraction File by Bayliss et al. (1980), powder X-ray diffraction data could not be found of the mineral species magnesium-chlorophoenicite, (Mg,Mn)3Zn2(AsO4)(OH,O)6. Dunn (1981) states that the powder X-ray diffraction data of magnesium-chlorophoenicite is essentially identical to that of chlorophoenicite (Mn analogue) and confirms that the minerals are isostructural.With the crystal structure parameters determined by Moore (1968) for a Harvard University specimen from New Jersey of chlorophoenicite, a powder X-ray diffraction pattern was calculated with the programme of Langhof, Physikalische Chemie Institute, Darmstadt. The calculated pattern was used to correct and complete the indexing of the powder X-ray diffraction data of chlorophoenicite specimen ROM M15667 from Franklin, Sussex County, New Jersey, U.S.A. by the Royal Ontario Museum (PDF 25-1159). With the correctly indexed data of ROM M15667, the unitcell parameters were refined by least-squares analysis and are listed in Table 1.The most magnesium-rich magnesium-chlorophoenicite found in the literature is a description of Harvard University specimen 92803 from Franklin, Sussex County, New Jersey, U.S.A. by Dunn (1981), where Mg is slightly greater than Mn. A 114.6 mm Debye-Schemer film taken of HU92803 with Cu radiation and a Ni filter (CuKα = 1.5418Å) was obtained from Dr. P. Dunn and measured visually. The unit-cell parameters, which were refined by least-squares analysis starting from the unit-cell parameters of PDF 25-1159 in space group C2/m(#12), are listed in Table 1, and give F28 = 4.1(0.050,136) by the method of Smith & Snyder (1979).The hkl, dcalulated, dobserved and relative intensities (I/I1) of HU92803 are presented in Table 2. With the atomic positions and temperature factors of chlorophoenicite determined by Moore (1968), the Mn atomic positions occupied by 50% Mg and 50% Mn, and the unit-cell parameters of HU92803, a powder X-ray diffraction pattern was calculated and Icalculated is recorded in Table 2. A third powder X-ray diffraction pattern was calculated with the Mn atomic positions fully occupied by Mg. Because the atomic scattering factor of Mn is more than twice greater than Mg, chlorophoenicite may be differentiated from magnesium-chlorophoenicite based upon the calculated intensities of the first three reflections given in Table 3.Although the a, c and β unit-cell parameters of chlorphoenicite are similar to those of magnesium-chlorphoenicite, the b unit-cell parameter of chlorophoenicite is significantly greater than that of magnesium-chlorophoenicite (Table 1). The b unit-cell parameter represents the 0–0 distance of the Mn octahedra (Moore, 1968). Since the size of Mn is greater than that of Mg, chlorophoenicite may be differentiated from magnesium-chlorophoenicite based upon the b unit-cell parameter given in Table 1.American Museum of Natural History (New York, N.Y., U.S.A.) specimen 28942 from Sterling Hill, Ogdensburg, New Jersey is composed of willemite, haidingerite and magnesian chlorophoenicite. A spectrographic analysis of the magnesian chlorophoenicite shows As, Mg, Mn and Zn. Powder X-ray diffraction data (PDF 34-190) of the magnesian chlorophoenicite was collected by diffractometer with Cu radiation and a graphite 0002 monochromator (Kα1 = 1.5405) at a scanning speed of 0.125° 2θ per minute. The unit-cell parameters, which were refined by leastsquares analysis starting from the unit-cell parameters of PDF 25-1159, are given in Table 1. Specimen AM 28942 is called chlorophoenicite, because of its large b unit-cell parameter (Table 1), and the I/I1 of 25 for reflection 001 and of 50 for reflection 201 compared to the Icalculated in Table 3.

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37

Rawn, C. J., R. S. Roth, and H. F. McMurdie. "Powder X-Ray Diffraction Data for Ca2Bi2O5and C4Bi6O13." Powder Diffraction 7, no. 2 (1992): 109–11. http://dx.doi.org/10.1017/s0885715600018352.

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AbstractSingle crystals and powder samples of Ca2Bi5O5and Ca4Bi6O13have been synthesized and studied using single crystal X-ray diffraction as well as X-ray and neutron powder diffraction. Unit cell dimensions were calculated using a least squares analysis that refined to a δ2θof no more than 0.03°. A triclinic cell was found with space group , a = 10.1222(7), b = 10.1466(6), c = 10.4833(7) Å. α= 116.912(5), β= 107.135(6) and γ= 92.939(6)°, Z = 6 for the Ca2Bi2O5compound. An orthorhombic cell was found with space group C2mm, a = 17.3795(5), b = 5.9419(2) and c = 7.2306(2) Å, Z = 2 for the Ca4Bi6O13compound.

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38

Belkhiri, S., D. Mezaoui, H. Rebbah, S. Ouhenia, and M. A. Belkhir. "X-ray powder diffraction analysis of K3Nb3WO9(AsO4)2." Powder Diffraction 21, no. 3 (2006): 236–37. http://dx.doi.org/10.1154/1.2220043.

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K3Nb3WO9(AsO4)2 has been investigated by means of X-ray powder diffraction. Powder diffraction data were obtained by conventional diffractometer with Kα radiation. Unit-cell dimensions were determined by an indexing program based on variation of parameters by successive dichotomies. An orthorhombic cell (space group Pnma) was found with a=15.001 (1) Å, b=14.814(1) Å, c=7.2374 (8) Å, and V=1608.4 (4) A3. The figures of merit were calculated to be M(20)=35.9 and F(20)=70.8 (0.0055,51).

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39

Ida, Takashi, Kento Wachi, Daiki Hattan, et al. "Analysis of powder diffraction data collected with synchrotron X-ray and multiple 2D X-ray detectors applying a beta-distribution peak profile model." Powder Diffraction 32, S1 (2017): S172—S178. http://dx.doi.org/10.1017/s0885715617000781.

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A powder diffraction measurement system constructed on a beam-line BL5S2 at Aichi Synchrotron Radiation Center in Seto, Japan, has been modified for extensive use of two-dimensional (2D) X-ray detectors. Four flat 2D detectors are currently mounted on the movable stages on supporting rods radially attached to the 2Θ-wheel of the goniometer with the interval of 25°. The 2D powder diffraction intensity data are reduced to conventional 1D format of powder diffraction data by the method based on averaging of the pixel intensities with geometrical corrections, which also enables evaluation of standard uncertainties about the reduced intensity data. The 1D powder diffraction data of a 0.1 mm-capillary LaB6 (NIST SRM660b) sample obtained at the camera length of 340 mm have shown almost symmetric peak profile with slight asymmetry simulated by a beta-distribution profile function.

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40

Gu, Qinfen, Helen Brand, and Justin Kimpton. "Battery research using synchrotron powder X-ray diffraction." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C951. http://dx.doi.org/10.1107/s2053273314090482.

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Research and development of rechargeable batteries is critical to meet the worldwide demand for clean and sustainable energy collection and storage. A vital part of this research is to get clear understanding of how the crystal structures of electrode materials affect the the resulting properties of the batteries. As structural changes in both the anode and cathode materials play an important role in overall battery performance, synchrotron powder X-ray diffraction (PXRD), with high beam flux and resolution, is an extremely useful tool for studying the battery both in-situ and ex-situ. Several simple in-situ cell designs have been designed for synchrotron PXRD measurement. The cell is available for researchers in the field of battery research. The effectiveness and simplicity of the cell design have been demonstrated at Powder Diffraction Beamline at Australian Synchrotron for several user groups. Case studies of analysis of the lithium insertion reaction for Li0.18Sr0.66Ti0.5Nb0.5O3 defect perovskite [1], crystal structure of Li4Ti5O12–xBrx electrode material [2] and LiNi1/3Mn1/3Co1/3O2 (NMC) as a new synthesized cathode material [3] will be discussed, respectively.

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41

Gorelik, Tatiana E., Jacco van de Streek, Herbert Meier, Lars Andernach, and Till Opatz. "Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 3 (2018): 287–94. http://dx.doi.org/10.1107/s2052520618006686.

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The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group,P212121. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.

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42

Elsen, S. Renold, K. Jegadeesan, and J. Ronald Aseer. "X-Ray Diffraction Analysis of Mechanically Milled Alumina and Zirconia Powders." Nano Hybrids and Composites 17 (August 2017): 96–100. http://dx.doi.org/10.4028/www.scientific.net/nhc.17.96.

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Ball milling is one of the top down approach used for reducing the particle size of bulk powder. Especially high energy ball milling is done to reduce the particle size to nanodomain. The Zirconia Toughened Alumina nanocomposite has diverged application in different engineering fields. The alumina and zirconia powders used for fabrication of Zirconia Toughened Alumina composite are subjected for ball milling. The effect of ball milling on the powders is reported on the work. The characterisation of the powder samples were done by X-ray diffraction. This was done to evaluate the effect of the starting material on the final product. Using the Scherer’s formula, Williamson-Hall analysis the change in crystallite size and strain were analysed.

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43

Xiong, Shangmin, Hande Öztürk, Seung-Yub Lee, Patricia M. Mooney, and Ismail Cevdet Noyan. "The nanodiffraction problem." Journal of Applied Crystallography 51, no. 4 (2018): 1102–15. http://dx.doi.org/10.1107/s1600576718007719.

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The results of a systematic rigorous study on the accuracy of lattice parameters computed from X-ray diffraction patterns of ideally perfect nanocrystalline powder and thin-film samples are presented. It is shown that, if the dimensions of such samples are below 20 nm, the lattice parameters obtained from diffraction analysis will deviate from their true values. The relative deviation depends on the relevant size parameter through an inverse power law and, for particular reflections, depends on the angular peak positions. This size-dependent error, Δa/a, is larger than the precision of typical X-ray diffraction measurements for ∼20 nm-thick diffracting domains, and it can be several orders of magnitude larger for particles smaller than 5 nm.

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44

NAKAI, Izumi, and Hidehiro UEKUSA. "Report of “Practical Powder X-ray Diffraction Analysis” Seminar." Nihon Kessho Gakkaishi 61, no. 3 (2019): 187–88. http://dx.doi.org/10.5940/jcrsj.61.187.

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45

TORAYA, Hideo. "Methods of analysis for X-ray powder diffraction figure." Journal of the Society of Powder Technology, Japan 24, no. 9 (1987): 605–11. http://dx.doi.org/10.4164/sptj.24.605.

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46

Mumme, W. G., G. Tsambourakis, R. J. Hill, and I. C. Madsen. "Improved modal analysis from X-ray powder diffraction data." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C396. http://dx.doi.org/10.1107/s0108767396083663.

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47

Thompson, C., G. J. Kruger, and J. D. van Wyk. "BaTiO3synthesis parameter determination via X-ray powder diffraction analysis." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C363. http://dx.doi.org/10.1107/s0108767396085030.

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48

Kirik, Sergei D., Aleksandr K. Starkov, and Galina A. Kozhuhovskay. "cis-Amminedichloroisopropylamineplatinum(II) by X-ray powder diffraction analysis." Acta Crystallographica Section C Crystal Structure Communications 62, no. 6 (2006): m249—m251. http://dx.doi.org/10.1107/s0108270106013503.

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49

Bolla, Geetha, Vladimir Chernyshev, and Ashwini Nangia. "Acemetacin cocrystal structures by powder X-ray diffraction." IUCrJ 4, no. 3 (2017): 206–14. http://dx.doi.org/10.1107/s2052252517002305.

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Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM),p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM–NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid–amide dimer three-point synthonR32(9)R22(8)R32(9) with three differentsynamides (VLM, 2HP and caprolactam). The conformations of the ACM molecule observed in the crystal structures differ mainly in the mutual orientation of chlorobenzene fragment and the neighboring methyl group, beinganti(type I) orsyn(type II). ACM hydrate, ACM—NAM, ACM–NAM-hydrate and the piperazine salt of ACM exhibit the type I conformation, whereas ACM polymorphs and other cocrystals adopt the ACM type II conformation. Hydrogen-bond interactions in all the crystal structures were quantified by calculating their molecular electrostatic potential (MEP) surfaces. Hirshfeld surface analysis of the cocrystal surfaces shows that about 50% of the contribution is due to a combination of strong and weak O...H, N...H, Cl...H and C...H interactions. The physicochemical properties of these cocrystals are under study.

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50

Saponjic, A., J. Maletaskic, S. Zildzovic, et al. "Calcined mullite powder produced from waste clay-diatomite." Science of Sintering, no. 00 (2024): 15. http://dx.doi.org/10.2298/sos240516015s.

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Mullite powders have been fabricated using diatomite powder as Si and Al-nitrate as Al precursors, without using any additives. Samples were calcined at three temperatures (1300, 1400 and 1500 ?C) for a period of 1, 2 and 4 h. The obtained powders were analyzed using X-ray powder diffraction analysis (XRPD) PSA (Particle Size Analysis), FESEM (Field emission scanning electron microscopy) and EDXS (Energy-dispersive X-ray spectroscopy). Content of the crystalline phases with calcination temperature and dwell time was computed by X-ray powder diffraction analysis (XRPD), using POWDER CELL software. Field emission scanning electron microscopy (FESEM) images confirmed that the rod shape morphology of mullite particles, with the diameters around 500 nm, and lengths, 5 ?m embedded in an amorphous matrix. XRPD of the sintered samples at 1300 ?C showed formation of thermally stabile phases (mullite, cristobalite and corundum) that makes the analyzed diatomaceous earth suitable for production of various types of construction and thermal insulating ceramic materials.

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