bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the Need for Users of the Powder Diffraction File to Update Regularly
Authors: Jenkins Ron , Holomany Mark , Wong-Ng Winnie 
Published: January 2013

AbstractThe International Centre for Diffraction Data has an ongoing program to ensure the quality of data in the Powder Diffraction File (PDF) reflects current requirements of the powder diffraction community. Annual updates are made available, comprising of around 1800 new patterns and 200 replacement patterns, but current statistics indicate that only about 20% of users of the PDF take advantage of these updates. This paper reviews changes which have been inplemented in the editorial review process to continuously monitor and review pattern quality and gives examples of better data which have resulted from these changes.
Deconvolution of Powder Diffraction Spectra
Authors: Wiedemann K. E. , Unnam J. , Clark R. K. 
Published: January 2013

AbstractAn improved deconvolution theory is presented for the resolution enhancement in powder diffraction spectra. In powder patterns, diffracted intensity, which is conceptually located at a single 2θ position, is actually distributed over a range of 2θ because of instrumental factors, crystal defects, beam penetration, and sample flatness. The location of the peak is usually taken as the peak maximum or the peak centroid. However, when interpreting complex spectra these approaches to locating peaks are not straightforward and deconvolution can be a useful tool. The method presented herein enhances resolution without altering peak area or peak position. Comparisons are made with results of other methods, with emphasis on deconvoluting spectra that contain random error. The discussion includes treatment of discrete data and analysis of the properties of the solution.
Profiles of CuKα Lines
Authors: Frevel Ludo K. 
Published: January 2013

AbstractAccurate, digitized, spectral distribution data are given for CuKα radiation, comprising the profiles of CuKα1, CuKα2 and CuKα3,4. Three consistent analytical procedures are detailed for locating the peak of an X-ray emission line and are found to be superior to the conventional graphical centerline method.
Standard Reference Materials For X-Ray Diffraction Part II. Calibration Using d-Spacing Standards
Authors: Wong-Ng W. , Hubbard C. R. 
Published: January 2013

AbstractExternal standard and internal standard calibrations are important procedures for achieving high accuracy in X-ray powder diffraction studies. The theoretical basis as well as procedures for obtaining calibration curves are given. Methods and examples of selecting Standard Reference Materials (SRMs) which are produced and issued by the National Bureau of Standards (NBS), and procedures of sample preparation with these standards are also described. Three examples are presented to indicate the value of using SRMs.
Powder Data for Metastable ZrxCe1−xO2 (x = 0.84 to 0.40) Solid Solutions with Tetragonal Symmetry
Authors: Meriani S. , Spinolo G. 
Published: January 2013

AbstractIndexed powder patterns are reported for three homogeneous metastable ZrO2-CeO2 solid solution members with high-zirconia [(ZrO2)x mole fraction, x>.84 –.80] and lowzirconia (.60>x>.40) compositions. The primitive cell dimensions are: a = 3.6377(7) Å and c = 5.2394(11) Å at x = 0.84, and a = 3.7205(5) Å and c = 5.3039(7) Å at x = 0.5. Samples with intermediate compositions are heterogeneous. Also reported are powder data for the cubic (fluorite-structure) solution from a sample with x = 0.40 and a slightly different thermal history.
Reference X-Ray Diffraction Powder Patterns of Fifteen Ceramic Phases
Authors: Wong-Ng Winnie , McMurdie Howard F. , Paretzkin Boris , Zhang Yuming , Davis Katherine L. , Hubbard Camden R. , Dragoo Alan L. , Stewart James M. 
Published: January 2013

Fifteen reference patterns of boride, silicide, selenide, telluride and oxide ceramics are reported. Included in the 15 reference patterns are data for three oxide phases which are related to high critical temperature (Tc) superconducting materials: BaCuO2, BaCuSm2O5and BaCuYb2O5. Four other patterns are included which represent phases previously not contained in the PDF. The remaining six are major corrections of data already included in the file. Reference data for phases Ba2CuY3O6.8and Ba2Y3CuO6appeared in the special July superconductor issue of theAdvanced Ceramic Materials, 1987. The general methods of producing these X-ray powder diffraction reference patterns are described in this journal, Vol. 1(1), 40 (1986).Samples were mixed with one or two internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2θ values for these internal standards are specified in the methods described (ibid.). Data were measured with a computer controlled diffractometer. The POWDER-PATTERN system of computer programs was used to locate peak positions, to calibrate the patterns, and to perform variable indexing and least-squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.
Computerization of the ICDD Powder Diffraction Database Critical Review of Sets 1 to 32
Authors: Wong-Ng Winnie , Hubbard Camden R. , Stalick Judith K. , Evans Eloise H. 
Published: January 2013

AbstractThe Powder Diffraction File of crystallographic data has been converted from printed data cards to a computer database. Extensive testing, review, and editing of the database were completed, the history and first stages of which are presented. Computer programs used to create and analyze the database are described.
Optimization of Stepsize in X-Ray Powder Diffractogram Collection
Authors: Cameron David G. , Armstrong Ernest E. 
Published: January 2013

AbstractFourier transform methods of smoothing and interpolation are applied to X-ray diffraction data. It is shown that, frequently, too small a step size is used. Major gains are to be expected by selection of the optimum step size and use of these methods.A comparison of Fourier transforms of diffractograms of quartz measured between 67 and 69° 2θ, collected at varying step intervals (0.1 to 0.01° 2θ) was used to illustrate these applications. By examining the Fourier transform of the diffractogram and noting where it decays to die baseline, a reasonable estimate of the optimal step interval can be obtained. In addition, Fourier interpolation can be used to enhance the appearance of the diffractogram, approximating a continuous plot.
Standard X-Ray Diffraction Powder Patterns of Fifteen Ceramic Phases
Authors: Wong-Ng Winnie , McMurdie Howard F. , Paretzkin Boris , Zhang Yuming , Hubbard Camden R. , Dragoo Alan L. , Stewart James M. 
Published: January 2013

AbstractFifteen reference patterns of oxides, nitrides, borides, carbides, silicides, and sulfides are included in this report. The general methods of producing these X-ray powder diffraction reference patterns are described in this Journal, Vol. 1, No. 1, pg. 40(1986).Samples were mixed with one or two internal standards: silicon (SRM640a), silver, tungsten, or fluorophlogopite (SRM675). Expected 2θ values for these internal standards are specified in the methods described (ibid.). Data were measured with a computer controlled diffractometer. The POWDER-PATTERN system of computer programs was used to locate peak positions, to calibrate the patterns, and to perform indexing and least-squares cell refinement. A check on the overall internal consistency of the data was also provided by a computer program.Intensities were measured as peak heights above background and were read manually from strip charts. To minimize preferred orientation effects, the powders were passed through a 400 mesh sieve and were mixed with an amorphous diluent material, glass powder. Samples were prepared by side-drifting the mixture into the holder or by dusting a thin layer on a glass slide coated with a thin smear of silicone grease.The support and interest of the ICDD in this project is gratefully acknowledged. The expert guidance of R. Roth of the Ceramics Division on material synthesis and the careful review of the manuscript by S. Block of the Ceramics Division and A. D. Mighell of the Reactor Division are fully appreciated. Acknowledgement is also extended to D. Minor for performing sample analysis by using SEM. In the production of these standard powder patterns, the ability to search NBS CRYSTAL DATA has proven invaluable.
New Crystal Data for Seven Molybdates MIIUMo4O16 (MII = Mg,Mn,Cd,Ca,Hg,Sr,Pb)
Authors: Lee M.R. , Quartern M. , Jaulmes S. 
Published: January 2013

AbstractSeven isotopic molybdates MIIUMo4O16 have been synthesized by solid state reaction with MII = Mg, Mn, Cd, Ca, Hg, Sr, Pb. Single crystals of CaUMo4O16 were obtained. Previously reported as triclinic, this compound is monoclinic, space group P2/n. Unit-cell parameters for the seven compounds are:MgUMo4O16: a = 11.393(2), b = 6.505(1), c = 7.918(2) Å, β = 89.81(3)°, V = 586.8(5) Å3, Z = 2, Dx = 5.12 Mg m−3;MnUMo4O16: a = 11.413(2), b = 6.555(1), c = 8.023(1) Å, β = 89.86(2)°, V = 600.2(4)Å3, Z = 2, Dx = 5.18 Mg m−3;CdUMo4O16: a = 11.427(2), b = 6.607(1), c = 8.144(2) Å3, β = 90.40(2)°, V = 614.8(5)Å3, Z = 2, Dx = 5.37 Mg m−3;CaUMo4O16: a = 11.443(3), b = 6.653(2), c = 8.239(2)Å, β = 90.51(3)°, V = 627.2(6)Å3, Z = 2, Dm = 4.83(5), Dx = 4.88 Mg m−3;HgUMo4O16: a = 11.439(3), b = 6.643(1), c = 8.257(2)Å, β = 90.53(3)°, V = 627.4(6)Å3, Z = 2, Dx = 5.73 Mg m−3;SrUMo4O16: 11.465(3), b = 6.768(2), c = 8.492(2) Å, β = 90.86(3)°, V = 658.8(6)Å3, Z = 2, Dx = 4.88 Mg m−3;PbUMo4O16: a = 11.470(4), b = 6.813(2), c = 8.557(2)Å, β = 90.88(4)°, V = 668.7(8)Å3, Dx = 5.41 Mg m−3;Powder diffraction data for each phase are reported.
A Dynamic High Temperature XRPD Study of the Calcination of Zirconium Hydroxide
Authors: Mamott G. T. , Barnes P. , Tarling S. E. , Jones S. L. , Norman C. J. 
Published: January 2013

AbstractStructural and chemical changes in materials can be dynamically observed by using time resolved X-ray Powder Diffraction (XRPD) to collect patterns as these events happen. During calcination of amorphous zirconium hydroxide, Zr(OH)4, and its crystallisation to a metastable tetragonal form of zirconia, ZrO2, patterns have been collected at 10°C temperature intervals during a heating sequence to 500°C. These patterns show both the onset of ordering within the amorphous starting material and the progress of its conversion into crystalline zirconia. Events are recorded within the pattern in the form of peak growth and reduction in amorphous component of the pattern with increasing temperature.
X-Ray Powder Diffraction Analysis of a Photoconductor Material p-Diethylaminobenzaldehyde Diphenylamine Hydrazone
Authors: Huang T. C. , Wang P. W. 
Published: January 2013

AbstractA commercially available photoconductor material, p-diethylaminobenzaldehyde diphenylamine hydrazone, C23H25N3, has been purified and recrystallized from an absolute alcohol solution. The triclinic compound has been characterized by X-ray powder diffraction. Experimental 2θ values corrected for systematic errors, relative peak intensities, values of d, and the Miller indices of 74 observed reflections with 2θ up to 30.5° are reported. The powder diffraction data have been evaluated, and figures of merit are reported. Unit-cell parameters least-squares refined from the 74 observed reflections of the triclinic compound are in good agreement with those obtained from the single-crystal structure analysis.
X-Ray Diffraction Analysis of Barium-Strontium Sulfate (Barite-Celestite) Solid Solutions
Authors: Goldish Elihu 
Published: January 2013

AbstractCrystal data are given for synthetic mixed bariumstrontium sulfates, and a powder pattern for (Ba0.50Sr0.50)SO4 is presented. Taken with previously published data for the end-member sulfates, we verify the nonlinear behavior of the unit-cell edges with composition, and present tables of interpolated data from which d-spacings for intermediate compositions can be calculated. The use of these data for analysis of complex natural samples by use of the 121 peak is described.
(Na0.5Bi0.5)TiO3: Synthesis and X-Ray Powder Diffraction Data
Authors: Zhou Fang , Xu Yue-ying , Li De-yu , He Chong-fang , Gao Ming , Wang Tian-bao 
Published: January 2013

AbstractCrystallographic and X-ray powder diffraction data were derived from a sample of (Na0.5Bi0.5)TiO3 synthesized by standard ceramic techniques. The powder data were indexed on a monoclinic cell having the space group P2 or Pm, which differed from a previously reported rhombohedral cell.
X-Ray Powder Diffraction Data for Two Ammonium Copper Molybdates
Authors: Garin Jorge L. , Costamagna Juan A. 
Published: January 2013

AbstractTwo ammonium copper molybdates having the stoichiometric compositions (NH4)2Cu(MoO4)2(NH3)2 and (NH4)2Cu(MoO4)2 have been synthesized from aqueous solutions. The compounds crystallize in the triclinic system with space group . Crystal data and indexed X-ray powder diffraction data are reported for both phases.
Crystal Chemistry and Phase Equilibria Studies of the BaO(BaCO3)−½R2O3-CuO Systems III: X-Ray Powder Characterization and Diffraction Patterns of Ba3R3Cu6O14+x, R = Lanthanides
Authors: Wong-Ng W. , Chiang C.K. , Paretzkin B. , Fuller E.R. 
Published: January 2013

AbstractThe superconductor related phases Ba3R3Cu6O14+x(or Ba2−zR1+zCu3O7+x, with z=0.5), where R = Pr, Nd, Sm, and Eu, have been prepared and characterized by X-ray powder diffraction, ac magnetic susceptibility measurement, resistivity measurement and thermogravimetric analysis (TGA). Attempts to make corresponding compounds with R = Gd, Dy, Y, Er, and Lu were not successful; they do not appear to form for rare-earth elements, R, with an ionic size smaller than Eu. The oxygen content of the successful materials was estimated by TGA. The Ba3R3Cu6Cu14+xcompounds which were sintered at 950°C and annealed in oxygen at 550°C were found to be nonsuperconducting above 10K. Previously reported results for the R=La compound have indicated that it was superconducting with a transition temperature of 15K The oxidation-reduction behavior of the Ba3R3Cu6O14+xmaterials is similar to that of the superconductor phases Ba2RCu3O6+x.These present isostructural compounds are tetragonal with a space group of P4/mmm. The cell parameters range from a = 3.8612(4), c = 11.5624(14) Å, V = 172.38(4) Å3in the Eu compound to a = 3.8893(3), c = 11.6370(11) Å, and V = 176.03(3) Å3in the Pr compound. The standard X-ray diffraction patterns of these materials are given.
The Efficiency of the Numerical Search Manual with Respect to the Number of Entries per Phase
Authors: Bayliss Peter 
Published: January 2013

AbstractWith the Powder Diffraction File (1988), twelve different numerical search manuals with the number of entries per phase from one to four were used to identify the 237 experimental X-ray powder diffraction data sets collected from visually measured 57.3 mm diameter Debye-Scherrer films. Eighty-four percent of the experimental X-ray powder diffraction data have the same strongest reflection as the data in the Powder Diffraction File. For a single-phase unknown the most efficient numerical search manual type is a single entry per phase if used correctly and systematically; however, multiple entries do help in some instances. Up to seven groups must be searched in a single-entry numerical search manual to identify a phase.
The Normal Paraffins Revisited
Authors: Heyding R. D. , Russell K. E. , Varty T. L. , St-Cyr D. 
Published: January 2013

The low temperature modifications of the normal paraffins n-CnH2n+2crystallize in three groups (Broadhurst, 1962). The structure is triclinic for n even, 6 < n < 26 (Muller and Lonsdale, 1948; Nyburg and Luth, 1972); orthorhombic for n odd, 11 < n < 39 (Smith, 1953; Teare, 1959); and monoclinic for n even, 28 < n < 36 (Shearer and Vand, 1956). In all of these structures the hydrocarbon chains are linear and in trans configuration. The chains are parallel to one another, the terminal methyl groups forming the surfaces of lamella which are more or less perpendicular to the chain axis. For n < ca.36, it is apparently the interlamellar interaction between end methyl groups which dictates the symmetry. For longer chains the structure is usually orthorhombic and comparable to the structure of highly crystalline polyethylenes. Chains do not fold (as they undoubtedly do in polyethylenes) unless n is greater than 102 (Bidd and Whiting, 1985; Ungar and Keller, 1986).The several crystal forms differ in the manner in which the nearest neighbor chains are related to one another. In the triclinic lattices the packing is such that a triclinic sublattice containing one methylene group is evident. In the other modifications the sublattice is orthorhombic and contains four methylene groups. If the overall symmetry is orthorhombic the long chain axes are perpendicular to the interlamellar surface; the x and y translations, perpendicular to the long axis, are common to both cells. If the nearest neighbor chains are displaced by two or four methylene groups along the chain axis, overall monoclinic symmetry results (Sullivan and Weeks (1970)).
A Method for Quantitative Phase Analysis of Silicon Nitride by X-Ray Diffraction
Authors: Devlin David J. , Amin Kamal E. 
Published: January 2013

AbstractThe relative intensities ratios for the determination of the relative amounts of alpha and beta phases in silicon nitride and the relative amounts of delta yttrium disilicate (Y2Si2O7) and nitrogen apatite [Y5(SiO4)3N] are reported. These constants were determined using an iterative method applicable when the pure phases are not easily prepared. In addition, a calibration curve was obtained for the quantitative measurement of free silicon in silicon nitride over the range 0 to 0.3% by weight of Si.
Rietveld Structure Refinement of Metastable Lithium Disilicate Using Synchrotron X-Ray Powder Diffraction Data From the Daresbury SRS 8.3 Diffractometer
Authors: Smith R.I. , West A.R. , Abrahams I. , Bruce P.G. 
Published: January 2013

AbstractThe crystal structure of metastable Li2Si2O5, Fw = 150.05, has been refined by the Rietveld method using high resolution X-ray powder diffraction data recorded at the Daresbury Synchrotron Radiation Source on the new 8.3 diffractometer. Li2Si2O5, in keeping with many compounds of interest to the materials scientist, exhibits relatively broad diffraction peaks. It is important to establish the quality of crystal structure data that may be obtained from such materials on this new instrument. Various functions were used to model the peak shape from this instrument; a split-Pearson VII function appeared to be marginally superior to Pearson VII or Pseudo-Voigt functions. Refinement was carried out using the split-Pearson VII in the space group Pbcn (60) and terminated with a = 5.6871(6), b = 4.7846(5), c = 14.645(1) Å, V = 398.50 Å3, Z=4, Dc= 2.502 gcm−3, Rwp = 17.06, Rex = 14.48 and Χ2 = 1.39. The refined parameters are compared with those obtained from a previous single crystal X-ray determination.
X-Ray Peak Intensities for the Binary Compound Al3Ti
Authors: Kumar K.S. 
Published: January 2013

AbstractPowders of Al and Ti were blended and compacted, the compact then melted in an attempt to produce single phase Al3Ti. Optical microscopy of the cast and homogenized specimen revealed an almost single phase microstructure with minor amounts of a second phase. The composition of the matrix was measured using fully quantitative energy dispersive X-ray analysis. By use of X-ray diffractometry, the interplanar spacings and the associated integrated peak intensities were experimentally measured for the binary DO22 compound, Al3Ti. Using standard structure factor equations, the intensities were calculated for the various reflections. Good agreement was obtained between calculated and observed intensities.
Powder Diffraction Data of CdTexSe1-xSolid Solutions
Authors: Razik N.A. , Al-Barakati G. , Al-Heneti S. 
Published: January 2013

AbstractCdTexSe1-xsolid solutions with (x) ranging between zero and one were prepared by solid state diffusion under vacuum and their precise lattice constants and X-ray powder diffraction data were determined. It was found that alloys with 0≤x≤0.4 possess the hexagonal wurtzite structure while those with 0.5≤x≤1.0 have the cubic zincblende structure. The lattice parameters obeyed Vegard's law according to the following formulaeExtrapolated lattice constants were a = 6.066(6) Å for the cubic form of CdSe and a = 4.563(6) Å and c = 7.502 (10) Å for the hexagonal form of CdTe.
X-Ray and Optical Data for Alkali Cation-Deficient Schorls from Jack Creek, Montana, U.S.A. and Ben Lomond, North Queensland, Australia
Authors: Foit Franklin F. 
Published: January 2013

AbstractX-ray powder diffraction and optical data are presented for alkali-deficient schorls from two tourmaline-dumortierite deposits. The compositions of both schorls reflect the presence of an alkali-defect substitution, whereby the alkali cation deficiencies in the crystal structure are charge balanced by trivalent for divalent cation substitutions in the octahedral sites. Refined unit cell and optical data are as follows: a = 15.9523(15), c = 7.1466(2) Å, F30 = 104(0.009, 32), M20= 68, ε = 1.638(2), ω = 1.660(2), Dx= 3.12 for the schorl from Jack Creek, near Basin, Montana, U.S.A. and a = 15.9800 (15), c = 7.1504(2) Å, F30= 156(0.006, 32), M20= 152, ε = 1.642(2), ω = 1.668(2), Dx= 3.17 for the schorl from Ben Lomond, Hervey Range, North Queensland, Australia. Indexed X-ray powder diffraction patterns are also presented.
X-Ray Powder Diffraction Data for AITh2(VO4)3Compounds with AI= Li, Na, Ag
Authors: Elfakir A. , Souron J.P. , Quarton M. 
Published: January 2013

AbstractThree orthovanadates ATh2(VO4)3with A = Li, Na, Ag have been synthesized by solid state reaction. Single crystals of AgTh2(VO4)3were obtained. This compound is isotypic with sheelite whose space group is I41/a(88). The two other compounds (A = Li, Na) have a zircon type structure: I41/ amd(141). Unit-cell parameters and powder diffraction data for the three compounds are reported.
X-Ray Powder Diffraction Data of Bi2Mo3O12·nH2O (n = 4.75)
Authors: Murakami Yasushi , Ishizawa Nobuo , Imai Hisao 
Published: January 2013

AbstractX-ray powder diffraction data for Bi2Mo3O12·nH2O (n = 4.75) were obtained. The crystal system was determined to be monoclinic with space group P21or P21/m. The unit cell parameters were refined to a = 6.334(2) Å, b = 11.593(2) Å, c = 5.777(2) Å, and β= 113.166(8)°.
Powder Diffraction Data for the Imperfect Pyrochlore Terbium Titanate, Tb2Ti2O7
Authors: van de Velde G.M.H. , Lippens B.C. , Korf S.J. , Boeijsma J. 
Published: January 2013

AbstractNotwithstanding expectations of a pure pyrochlore structure (cubic space group Fd3m (227) with Z=8) terbium titanate turns out, like many pyrochlore compounds, to be slightly disordered in the cation and the oxygen lattice so that it partially (for 10%) resembles a structure with fluorite properties (space group Fm3m (225) with Z = 2).
Intermediate Phases Produced During the Formation of Cadmium-Nickel Ferrites
Authors: Wolska Emilia , Riedel Erwin 
Published: January 2013

AbstractX-ray powder diffraction analysis of samples obtained by thermal treatment of coprecipitated amorphous xCd(II) (1-x)Ni(II)2Fe(III)-hydroxides reveals that intermediate crystalline spinel species with lattice constants less than those for the nominal composition are formed before the designated cadmium-nickel ferrites, CdxNil-xFe2O4, come into existence.