Report ICDD-Workshop Advanced Method for X-Ray Diffraction (26–30 November, Cordoba, Argentine)

2002 ◽  
Vol 17 (2) ◽  
pp. 153-153
Author(s):  
Silvia Cuffini ◽  
James Kaduk
Keyword(s):  
Organic Chemistry ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Materials Science ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Advanced Method ◽  
X Ray ◽  
Methods Of Analysis ◽  
Inorganic And Organic

The workshop was aimed at demonstrating the uses and methods of analysis of powder diffraction data collected from X-ray sources. There were around 35 participants in the workshop from Chile, Uruguay, Brazil, and Argentine. The participants came from inorganic and organic chemistry, physics, mineralogy and materials science backgrounds, and additionally we had attendees from a local cement company.

Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods

2014 ◽  
Vol 47 (2) ◽  
pp. 659-667 ◽  
Author(s):  
Martin Schreyer ◽  
Liangfeng Guo ◽  
Satyanarayana Thirunahari ◽  
Feng Gao ◽  
Marc Garland
Keyword(s):  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Single Phase ◽  
Materials Science ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Present Contribution ◽  
X Ray ◽  
Indexing Structure

Crystal structure determination is the key to a detailed understanding of crystalline materials and their properties. This requires either single crystals or high-quality single-phase powder X-ray diffraction data. The present contribution demonstrates a novel method to reconstruct single-phase powder diffraction data from diffraction patterns of mixtures of several components and subsequently to determine the individual crystal structures. The new method does not require recourse to any database of known materials but relies purely on numerical separation of the mixture data into individual component diffractograms. The resulting diffractograms can subsequently be treated like single-phase powder diffraction data,i.e.indexing, structure solution and Rietveld refinement. This development opens up a host of new opportunities in materials science and related areas. For example, crystal structures can now be determined at much earlier stages when only impure samples or polymorphic mixtures are available.

X-ray powder diffraction data for Ba3MnSi2O8—A new phase in the system BaO–MnO–SiO2

1996 ◽  
Vol 11 (1) ◽  
pp. 26-27 ◽  
Author(s):  
Irena Georgieva ◽  
Ivan Ivanov ◽  
Ognyan Petrov
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Data Interpretation ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Phase

A new compound—Ba3MnSi2O8 in the system BaO–MnO–SiO2 was synthesized and studied by powder X-ray diffraction. The compound is hexagonal, space group—P6/mmm, a=5.67077 Å, c=7.30529 Å, Z=1, Dx=5.353. The obtained powder X-ray diffractometry (XRD) data were interpreted by the Powder Data Interpretation Package.

Powder X-ray diffraction of 3,3-dichloro-1-(4-nitrophenyl)-2-piperidinone, C11H10Cl2N2O3

2015 ◽  
Vol 30 (3) ◽  
pp. 293-293 ◽  
Author(s):  
Qing Wang ◽  
Ying Xiao ◽  
Jia Wei He ◽  
Hui Li
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

X-ray powder diffraction data for 3,3-dichloro-1-(4-nitrophenyl)-2-piperidinone, C11H10Cl2N2O3, are reported [a = 11.088(4) Å, b = 11.594(5) Å, c = 12.689(3) Å, α = 118.456(1)°, β = 100.320(3)°, γ = 107.763(3)°, V = 1259.27 Å3, Z = 4 and space group P-1 ]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurities were observed.

Structure Refinements of the Layered Intergrowth Phases SbIIISbV x A 1−x TiO6 (x≃0, A = Ta, Nb) Using Synchrotron X-ray Powder Diffraction Data

1997 ◽  
Vol 53 (6) ◽  
pp. 861-869 ◽  
Author(s):  
C. D. Ling ◽  
J. G. Thompson ◽  
S. Schmid ◽  
D. J. Cookson ◽  
R. L. Withers
Keyword(s):  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Homologous Series ◽  
Rietveld Method ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Synchrotron Source ◽  
X Ray ◽  
The Family

The structures of the layered intergrowth phases SbIIISb^{\rm V}_xAl-xTiO6 (x \simeq 0, A = Ta, Nb) have been refined by the Rietveld method, using X-ray diffraction data obtained using a synchrotron source. The starting models for these structures were derived from those of Sb^{\rm III}_3Sb^{\rm V}_xA 3−xTiO14 (x = 1.26, A = Ta and x = 0.89, A = Nb), previously solved by single-crystal X-ray diffraction. There were no significant differences between the derived models and the final structures, validating the approach used to obtain the models and confirming that the n = 1 and n = 3 members of the family, Sb^{\rm III}_nSb^{\rm V}_xA n−xTiO4n+2 are part of a structurally homologous series.

X-ray powder diffraction data for ω and C2 phases of Al–Cu–Ir

2008 ◽  
Vol 23 (4) ◽  
pp. 356-359 ◽  
Author(s):  
B. Grushko ◽  
D. Pavlyuchkov
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Tetragonal Structure ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Cubic Structure

Ternary Al–Cu–Ir phases, isostructural to the Al–Cu–Rh ω and C2 phases, were found to be around the Al70Cu20Ir10 and Al60Cu15Ir25 compositions, respectively. Using powder X-ray diffraction, the former was found to have a tetragonal structure (space group P4/mnc) with a=6.4142(9) Å and c=14.842(4) Å, and the latter has a cubic structure (space group Fm3) with a=15.3928(6) Å.

New, Experimental Powder Diffraction Data for Metastable Fe3B Phase Prepared According to ICDD Standards

2010 ◽  
Vol 163 ◽  
pp. 173-176
Author(s):  
Lucjan Pająk ◽  
E. Olszewska ◽  
Stanislaw Pikus ◽  
Grzegorz Dercz ◽  
Józef Rasek
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Melt Spinning ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Constants ◽  
Graphite Monochromator ◽  
Best Fitting ◽  
Melt Spinning Technique

In the present work X-ray studies were performed on annealed Fe78Nb2B20 amorphous alloy prepared by melt-spinning technique. All the samples were annealed in vacuum for 1 hour at temperatures up to 800°C. For the studied alloy -Fe and Fe2B are the stable, crystalline phases. The -Fe crystallized as the first crystalline phase in the sample annealed at 350°C. On the other hand, metastable Fe3B phase appeared to be stable during annealing in 425-800°C temperature range. The best fitting of the experimental X-ray data to as jet available ICDD files was obtained for Ni3P type structure (39-1315 – S.G.: I (82)). New, experimental powder diffraction data for metastable Fe3B phase prepared according to ICDD standards were elaborated for the sample annealed at 600°C. For this sample the best agreement between the calculated values of lattice constants and positions of experimental diffraction lines was obtained. The X-ray data were collected using X-Pert Philips diffractometer equipped with curved graphite monochromator on diffracted beam. The Treor program was applied for the analysis of X-ray diffraction data.

X-ray-diffraction data of Pb2(C2O4)(NO3)2·2H2O

1996 ◽  
Vol 11 (1) ◽  
pp. 7-8 ◽  
Author(s):  
Hee-Lack Choi ◽  
Nobuo Ishizawa ◽  
Naoya Enomoto ◽  
Zenbe-e Nakagawa
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Crystal System

X-ray powder-diffraction data for Pb2(C2O4)(NO3)2·2H2O were obtained. The crystal system was determined to be monoclinic. The unit-cell parameters were refined to a=10.613(2) Å, b=7.947(2) Å, c=6.189(1) Å, and β=104.48(2)°.

Computer Techniques for Faster X-Ray Diffraction Phase Identification

1983 ◽  
Vol 27 ◽  
pp. 21-26
Author(s):  
Raymond P. Goehner ◽  
Mary F. Garbauskas
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Phase Identification ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Storage Scheme

AbstractThis paper describes the procedures used to retrieve JCPDS powder diffraction data by certain characteristics. These characteristics may include chemistry, mineral name, highest intensity dspacing, largest dspacing, PDF number, etc. The storage scheme used for the powder data and the procedures used to enhance the retrieval speed are described.

X-ray powder diffraction data of A-formula lanthanum and titanium substituted lead zirconate

2003 ◽  
Vol 18 (3) ◽  
pp. 252-262 ◽  
Author(s):  
Else Breval ◽  
Nichole Wonderling ◽  
Joseph P. Dougherty
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Tetragonal Phase ◽  
Hexagonal Phase ◽  
Lead Zirconate ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Phase Pure

PLZT of the compositions 0≤L≤12, and 0≤T≤10 was studied in order to describe the structure of the phases as a function of composition. This range contains a mixed region with PLZT+La2Zr2O7, an orthorhombic, a rhombohedral (hexagonal) phase, a tetragonal phase, and a mixture of different PLZT phases. Each phase pure composition is described by X-ray diffraction.

Synthesis and powder X-ray diffraction data of a new iron phosphate Fe(PO4)·0.5H2O

1998 ◽  
Vol 13 (4) ◽  
pp. 246-248 ◽  
Author(s):  
Nubuo Ishizawa ◽  
Atsushi Saiki ◽  
Kyoji Ohdan ◽  
Mamoru Ai
Keyword(s):  
Water Vapor ◽  
Oxalic Acid ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Iron Phosphate ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters

X-ray powder-diffraction data were collected for a new iron phosphate, Fe(PO4)·0.5H2O, obtained by reducing FePO4 with oxalic acid at 220 °C in the presence of water vapor and oxygen. The crystal system was determined to be orthorhombic with unit-cell parameters a=15.991(6) Å, b=20.156(7) Å, and c=7.223(2) Å.

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