bluuebunny/crossref_metadata_2025_split huggingface dataset:
Laboratory Note. A LOTUS 1-2-3 Spreadsheet to Aid in Data Reduction for Publication of X-Ray Powder Diffraction Data
Authors: McCarthy Gregory J. 
Published: January 2013

My students and I have developed a LOTUS 1-2-3 spreadsheet to aid in data reduction tasks associated with preparing powder diffraction data for publication in the Powder Diffraction File (PDF) (1987) and this journal. Portions of a sample spreadsheet and the formulae in each of the computational cells are given in the Table 1. The concept of this spreadsheet should apply to any of the available computer spreadsheet programs, although the specific codes for the mathematical functions may differ.The user enters data only into columns C, D and F-H. All other entries will be calculated from the input data. Observed 2θ angles are entered into column D. The corresponding d-spacing is calculated in column A. The Miller indices of these peaks are entered into column C. Prior to use of the spreadsheet, the observed 2θ angles and hkl's had been used to refine unit cell parameters using the Appleman and Evans (1973) least squares unit cell parameter refinement computer program implemented for the IBM PC by Garvey (1986).
Données Cristallographiques sur le Trioxalato-Chromate (III) de Rubidium Trihydrate: Rb3(Cr(C2O4)3), 3H2O
Authors: Merrachi E.H. , Chassagneux F. , Mentzen B.F. 
Published: January 2013

AbstractThe trihydrated rubidium trioxalato-chromate(III), Rb3(Cr(C2O4)3)·3H2O cristallizes in the monoclinic system with:The space group is P21/c. CuKα wavelength 1.541778.
An Inexpensive Automation of a Powder Diffractometer
Authors: Madsen J.C. , Skov H.J. , Rasmussen S.E. 
Published: January 2013

AbstractA conventional Bragg-Brentano type diffractometer was equipped with a stepping motor, a timer, and a scaler, and an MC68000 Motorola microprocessor which controls the diffractometer functions. The microprocessor was programmed to operate the diffractometer in a step-scanning mode, to check a datum and to communicate with a process control computer, e.g. a PDP 11/44 or a Micro VaxII computer.
The X-Ray Crystallography of Tavorite from the Tip Top Pegmatite, Custer, South Dakota
Authors: Roberts Andrew C. , Dunn Pete J. , Grice Joel D. , Newbury Dale E. , Roberts Willard L. 
Published: January 2013

AbstractBright apple green millimeter-sized crystals of tavorite from the Tip Top pegmatite, near Custer, South Dakota are triclinic, space group , with refined unit-cell parameters a = 5.340(2), b = 7.283(2), c = 5.110(2)Å, α = 109.29(2)°, β = 97.86(3)°, γ = 106.32(3)°, V = 174.1(3)Å3, a:b:c = 0.7332:1:0.7016, Z = 2, D(m) (suspension in methylene iodide) = 3.32(1) and D(x) = 3.33 g/cm3 (for the theoretical formula). A fully indexed X-ray powder pattern is presented. Semiquantitative electron microprobe and secondary ion mass spectroscopic analyses indicate a formula near end-member LiFe + 3(PO4)(OH). The Tip Top tavorite is biaxial positive, α = 1.795(5), β = 1.81(1), γ = 1.86(1), 2V(meas.) = 50(2)°, 2V(calc.) = 59°, XΛa ≃ 15°, YΛb ≃ 0°, and ZΛc ≃ 38°. There is no evidence for optical absorption, pleochroism or dispersion.
Establishing an Instrumental Peak Profile Calibration Standard for Powder Diffraction Analyses: International Round Robin Conducted by the JCPDS-ICDD and the U.S. National Bureau of Standards
Authors: Fawcett T. G. , Crowder C. E. , Brownell S. J. , Zhang Y. , Hubbard C. , Schreiner W. , Hamill G. P. , Huang T. C. , Sabino E. , Langford J. I. , Hamilton R. , Louër D. 
Published: January 2013

With the explosive growth in the number of highly automated powder diffraction systems, many types of analyses which were previously considered a specialty analysis are now performed on a routine basis. Algorithms have been developed for measuring peak profiles from which crystallite sizes, residual microstrain, and X-ray crystal structure (Rietveld techniques for example) can be determined. However, these techniques require an instrumental peak profile calibration standard to correct the experimental data for instrumental broadening due to the system optics.Significant problems are encountered when laboratories try to cross-correlate or reproduce published data due to the lack of a common reference material for instrumental calibration. This is particularly distressing in microstrain and crystallite size calculations which can be dramatically affected by a poor choice of standard materials. Microstrain and crystallite size measurement are becoming increasingly important for the characterization of advanced materials and catalysts.
Crystal Data for p-Dibromobenzene/p-Chloroiodobenzene “Molecular Alloys”
Authors: Calvet T. , Tauler E. , Cuevas-Diarte M.A. , Estop E. , Alcobé X. , Labrador M. , Haget Y. 
Published: January 2013

AbstractCrystal data for four p-dibromobenzene/p-chloroiodobenzene mixed crystals, (pDBB)x(pCIB)1-x, with x = 0.1, 0.4, 0.7, 0.9, synthesized by the fusion-quenching method, and a typical powder diffraction pattern are reported. The unit cell is monoclinic with S.G. = P21/a and Z = 2. Cell parameters of solid solution members varied almost linearly between the end member values.
Tables of Experimental Reference Intensity Ratios Table No. 2, December, 1989
Authors: Davis Briant L. , Smith Deane K. , Holomany Mark A. 
Published: January 2013

This is a second and considerably expanded edition of the RIR table. We are pleased that considerable interest is now being generated in the RIR table; several contributors have provided measured data for this second edition. We have also added many entries of common minerals and simple compounds from the JCPDS data base and will continue to add more from this source with each succeeding table published. In this regard where we receive requests for a particular class of RIR's (alloys, or rare earth oxides, for examples) we can give higher priority to extracting these values from the JCPDS data base.The reader should refer to the text explanation of the first published table in Vol. 3, No. 4 of this journal. In the first text two important errors are noted here; Equation (3) should have read RIRcorr = RIRobs/Wj; and the second sample preparation category of section 4 Specific Parameters should read “(w) Methods including well mounts with side or back loading or similar process”.
The Reference Intensity Ratio: Its Measurement and Significance
Authors: Davis Briant L. , Kath Randy , Spilde Michael 
Published: January 2013

AbstractTwo methods may be used to measure the reference intensity ratio: (1) by measuring intensities from samples prepared by mixing the analyte and standard together in a known weight ratio and (2) measuring separately the intensities for the analyte peak and reference standard peak from pure phase preparations and by correcting the intensities with mass absorption coefficients. Both methods give identical results that are independent of the difference in mass absorption between analyte and standard. These reference intensity ratios may be universally applied to both matrix flushing and adiabatic procedures in multicomponent analysis providing that preferred orientation, microabsorption, and extinction can be eliminated or greatly minimized in the samples under analysis.
Use of X-Ray Powder Diffraction Rietveld Pattern-Fitting for Characterising Preferred Orientation in Gibbsites
Authors: Deyu Li , O'Connor Brian H. , Roach Gerald I.D. , Cornell John B. 
Published: January 2013

AbstractA study has been conducted with gibbsite specimens, on the use of Rietveld X-ray powder diffraction (XRPD) pattern fitting for quantitating preferred orientation in powders. This study has shown that an earlier formula gives results which correlate closely with an empirical measure of morphology proposed recently for gibbsite powders, viz., the ratio of the XRPD intensities for the (002) line and the (110, 200) doublet lines. A method is proposed on the basis of this correlation for the correction for preferred orientation of line intensities in gibbsite powder patterns. The correction method appears to have excellent potential for XRPD quantification of gibbsite levels in mixtures, and could have general application for coping with preferred orientation effects in the quantitation of other phases.
X-Ray and Optical Data for a Rare Earth–Poor Eudialyte from the North–Central Alaska Range
Authors: Johnson Neil E. , Gunter Mickey E. , Solie Diana N. , Knowles Charles R. 
Published: January 2013

AbstractPowder X-ray and optical data have been recorded for a sample of exceptionally rare earth-poor eudialyte (Na12(Ca, REE)6(Fe2+,Mn,Mg)3Zr3(Zr,Nb)x[Si9O27−y(OH)y]2[Si3O9]2(C1,F)z, with x = 0. 1–0.9, y = 1–3 and z = 0.7–1.4) from a pegmatitic vein associated with the peralkaline Windy Fork granite in the north–central Alaska range. The eudialyte is uniaxial positive with ω= 1.6062(2), ε= 1.6138 (3) and microprobe analyses indicate that the sum of REE + Yis less than 0.1 weight percent. Refined unit cell dimensions are: a = 14.2572(4), c = 30.1338(27), Dx= 2.67, F30= 128 (0.006, 42), M20= 76. An indexed powder diffraction pattern is given.
X-ray Powder Diffraction Data for Di-(1-phenylisopropyl)formamide
Authors: Rendle D.F. 
Published: January 2013

AbstractX-ray powder diffraction data for the compound Di-(1-phenylisopropyl)formamide, C19H23NO are reported. The crystals are monoclinic and the space group P21/c, with a = 10.764(2), b = 14.893(2), c = 10.862(2) Å, β= 108.49(1)°, Z = 4, Dx= 1.132, Dm= 1.120(2) gm/cm3.
Lattice Parameters of Bismuth Molybdates Determined with a New High Temperature Diffractometer
Authors: Boon L. , Baas H. de Jonge , Metselaar R. 
Published: January 2013

AbstractThe temperature dependence of the cell parameters is given for Bi2Mo3O12, Bi2Mo2O9, γ-Bi2MoO6 and γ'-Bi2MoO6, and the volume expansion coefficient is derived. A description is given of a high-temperature diffractometer (HTD) for temperatures up to about 1600°C in controlled atmospheres.
X-Ray Powder Diffraction Analysis of Barium Titanyl Oxalate Tetrahydrate
Authors: Louër D. , Boultif A. , Gotor F.J. , Criado J.M. 
Published: January 2013

AbstractBarium titanyl oxalate tetrahydrate, Ba(TiO)(C2O4)2.4H2O, has been investigated by means of X-ray powder diffraction. Precise powder diffraction data were obtained by a conventional diffractometer with strictly monochromatic radiation. Unit cell dimensions were determined by an indexing program based on the variation of parameters by successive dichotomies. A monoclinic cell was found, a=14.044(2)Å, b=13.812(2)Å, c=13.382(2)Å, β=91.48(1); V=2594.9Å3, which is characterized by the figures of merit M20=46.5 and F30=107(0.0056, 50). The complete powder pattern was reviewed by means of the program NBS*AIDS83 and the 81 first lines were indexed. Structural imperfections were not detected from the diffraction line widths, which are comparable to the instrumental resolution.
X-Ray Powder Diffraction Data and Unit Cells of Ammonium Paratungstate Tetrahydrate
Authors: van Put John W. , Verkroost Theo W. , Sonneveld Eduard J. 
Published: January 2013

AbstractX-Ray powder diffraction data and unit cell parameters of industrially produced, as well as bench scale prepared, ammonium paratungstate tetrahydrate are reported and compared with current Powder Data File (PDF) (1989) patterns. A least-squares refinement resulted in two slightly different unit cells. Both cells are monoclinic with S.G. = P21/n(14), Z = 2. The density, 4.639(2)kg/m3, calculated from one of these unit cells corresponds reasonably well with a measured value of 4.61 (2). It has, however, not been possible to determine at present why ammonium paratungstate tetrahydrate has two unit cells. No relation between the crystalline form and the method of preparation nor the exact water content could be established.
X-Ray Powder Diffraction Data of a New Compound As4Mo3015
Authors: Hums Erich , Göbel Herbert E. 
Published: January 2013

AbstractArsenic molybdate, As4Mo3015, has been investigated by means of X-ray powder diffraction. The diffraction data were collected with a focussing (Guinier-type) transmission diffractometer equipped with a primary-beam monochromator (Ge 111) for CuKα radiation and a scanning position-sensitive detection system. A monoclinic unit cell was determined using an indexing program.
Analysis of the CuKβX-Ray Diffraction Pattern of YAG (Yttrium Aluminium Garnet) by Numerical and Computerized Graphics Techniques
Authors: Berti G. , Palamidese P. 
Published: January 2013

AbstractYttrium aluminium garnet, Y3A15O12– YAG, has a powder diffraction pattern that is easy to analyse in principle, but shows very interesting problems. These problems are revealed using an interactive graphics system, UNIRAS, intregated with some of the usual procedures for crystallographic data processing. For example, indexing with the APPLEMAN procedure is improved when the high-angle peaks are properly identified, and the cell parameters then refine to a high precision. Iterations between refinements and graphical analysis allows the operator to identify even some of the very weak peaks in the pattern. Using the peak positions from the refinement, the experimental data can be analyzed for instrumental aberrations and corrections can be applied to improve the accuracy of the cell parameter.
X-Ray Powder Diffraction Data for (1R,2R) -(−)-norpseudoephedrine hydrochloride, (lS,2R)-(+)-norephedrine hydrochloride, and (±)-norephedrine hydrochloride
Authors: Rendle D.F. , Glazier E.J. , Cain P.M. 
Published: January 2013

AbstractX-ray powder diffraction data for the three title compounds are reported. The crystals of all three compounds are monoclinic and the space group is P21 (No. 4) in each case. (1R, 2R)-(−)- norpseudoephedrine hydrochloride has a = 5.4422(8) Å, b = 8.071(1) Å, c = 11.839(1) Å and P= 101.803(9)°. For (1S,2R)-(+)-nqrephedrine hydrochloride a = 8.457(1) Å, b = 10.337(2) Å, c = 12.575(3) Å, and β = 107.46(1)° and for(±)-norephedrine hydrochloride a = 7.4406(6) Å, b = 9.4557(6) Å, c = 14.5799(8) Å and β= 103.446(7)°.
X-Ray Powder Diffraction Data of a New Compound Na2Ca4Mg2Si4O15
Authors: Hausner Robert , Suppaner Michael 
Published: January 2013

AbstractSodium Calcium Magnesium Silicate, Na2Ca4Mg2Si4O15, has been investigated by means of X-ray powder diffraction. Data were obtained by a conventional diffractometer. Unit cell dimensions were determined by an indexing program. A monoclinic cell was found, a = 17.884(2) Å, b = 5.3573(8) Å, c = 7.1796(8) Å, β = 112.71 (1)°; V=634.56 A3.
Indexed Powder Data for Incommensurate Bi2Sr2Ca2Cu3Oz
Authors: Namgung C. , Lachowski E.E. , Irvine J.T.S. , West A.R. 
Published: January 2013

AbstractThe X-ray powder pattern of the Pb-free 110 K superconductor phase Bi2Sr2Ca2Cu3Oz has many lines which belong to an incommensurate supercell. Using electron diffraction photographs as a guide, an indexing scheme for the powder pattern has been obtained. The unit cell has a geometrically orthorhombic subcell a = 5.411 (2), b = 5.420(2), c = 37.29(2) Å. Supercell reflections have indices that are derived from the subcell k, l indices by addition of ± q, where q = nδb + nεc: n = 1,2 …; ε = 0.211(2); ε = −0.78(1).
Sodium Copper Oxalate Dihydrate: Na2Cu (C2O4)2. 2H2O Synthesis, Characterization, Morphology and Optical Properties
Authors: Polou R. , Triche C. , Barbier B. , Pitet G. 
Published: January 2013

AbstractCrystals of sodium copper oxalate dihydrate [Na2Cu (C2O4)2.2H2,O] were obtained by the gel method, from solutions of oxalic acid and copper chloride. The crystals form blue needles with idiomorphic faces of brilliant luster, permitting goniometric measurements and the determination of the morphology with the aid of crystallographic parameters. Optically the crystals are biaxial negative, 2V = 38°, with a weak dispersion r<v. The orientation of the indicatrix was determined using a universal stage.Crystals of sodium copper oxalate dihydrate, Na2Cu (C2O4)2.2H2O, were apparently first obtained in 1929 by Riley. Gleizes et al. (1980) undertook a preliminary crystallographic study of crystals obtained by a different technique from Riley's. In the first case, a solution of 33.5 g/L of sodium oxalate was heated and then poured gradually into a nearly saturated solution of copper sulfate until slight turbidity appeared. The turbidity was eliminated and the solution clarified by the addition of a little more sodium oxalate solution. In this way Riley obtained a dark blue solution which after filtration yielded extremely fine sky-blue needle-like crystals, rarely more than 8mm long. In the method of Gleizes et al. (1980), copper oxalate was dissolved in an aqueous solution of sodium oxalate; those authors observed complete dissolution when the molar ratio of sodium oxalate to copper oxalate was near 2. By evaporating the solution, they obtained long, prismatic crystals whose crystallographic constants they determined.In order to obtain crystals large enough for further crystallographic study, we set out to produce crystals of sodium copper oxalate by the gel method (Triché, 1984). We found that slow crystallization did encourage the formation of large crystals.
The Use of Fourier Self-Deconvolution to Resolve Overlapping X-Ray Powder Diffraction Peaks
Authors: Armstrong Ernest E. , Cameron David G. 
Published: January 2013

AbstractFourier self-deconvolution has been successfully applied as a means of obtaining semi-quantitative information by resolving the overlapping peaks in X-ray powder diffractograms collected from mixtures of kaolinite and ripidolite. A series of diffractograms were collected from known mixtures of the two minerals. The diffractograms were then processed using Fourier self-deconvolution over a selected range between 23 and 27° 2θ (encompassing the overlapping peaks of kaolinite (002) and ripidolite (004) at 24.85 and 25.13° 2θ, respectively). Once deconvoluted, areas under individual peaks of kaolinite and ripidolite were calculated using curve fitting. The calculated percentage of kaolinite in the mixtures was then plotted versus the true weight percent of kaolinite. The same procedure was conducted on the original diffractograms using only curve fitting without first deconvoluting. A comparison of results shows that, provided the number of peaks are known, both methods give nearly equal results. However, Fourier self-deconvolution, by increasing the resolution, greatly improves the ability to detect overlapping peaks.
A Study of the Superconducting La2-xSrxCuO4 System by X-Ray Powder Diffraction
Authors: Huang T.C. , Torrance J.B. , Nazzal A.I. , Tokura Y. 
Published: January 2013

AbstractRoom temperature crystalline structures of La2-xSrxCuO4 samples with uncommonly high hole concentrations (p) up to p=0.4, annealed under 1 and 100 bars of oxygen pressure have been analyzed by X-ray diffraction. Results show that the x=0 sample with p=0.09 and superconducting below 20K is orthorhombic at room temperature. The orthorhombic distortion at 300K decreases with increasing x and becomes tetragonal when x reaches 0.08. This orthorhombic-to-tetragonal phase transformation is consistent with previous work. Samples with x≥0.28 and p≥0.31 remain tetragonal but are nonsuperconducting down to 5K. Lattice dimension anomalies have also been observed and are correlated with the sudden appearance of oxygen vacancies, as seen by the hole concentration measurements. Initially, the value of the lattice dimension a decreases and c increases monotonically with increasing x. A sudden increase in a and decrease in c begins when x reaches 0.28 for samples prepared under 1 bar of oxygen indicating a sudden loss of oxygen from the structure. This sudden reversal in lattice dimensions a and c is not present in samples annealed under 100 bars of oxygen pressure suggesting essentially no oxygen vacancies. The increase in c with x of the La2-xSrxCuO4 samples with no oxygen vacancies can be attributed mainly to the result of substituting smaller La+3 ions by larger Sr+2 ions. A study of the variation of c with the hole concentration reveals that the c lattice dimension drops sharply with no change in the hole concentration when oxygen is continuously removed from the lattice caused by an increase of the Sr content in La2-xSrxCuO4.
Analysis of X-Ray Powder Diffraction Patterns of Perovskite-Like PrNiO3
Authors: Huang T. C. , Parrish W. , Torrance J. B. , Lacorre P. 
Published: January 2013

AbstractX-ray powder diffraction patterns of orthorhombic- and rhombohedral-distorted perovskite PrNiO3 obtained at room temperature, 200°, 400°, 500°, and 600°C were analyzed and evaluated. An examination of the diffraction profiles shows essentially no line broadening indicating that the PrNiO3 powders synthesized by solid state reaction are well-crystallized and probably strain-free. The reliability and accuracy of the patterns were evaluated, and the figures-of-merit were in triple digits for the 500° and 600°C patterns of the rhombohedral phase and double digits for the more complex orthorhombic diffraction patterns recorded at room-temperature, 200°, and 400°C. Values of lattice parameters refined from the observed diffraction peak positions agree with those obtained from the Rietveld whole-pattern fitting analysis to within 1–2 × 10−4.
Automation of a Filmscanner for Evaluation of Guinier Films and Applications to Determination of Diffraction Data of Pb2Sr2Ho0.625Ca0.375Cu3O8 and Measurement of Thermal Expansion of GeO2
Authors: Jørgensen Jens-Erik 
Published: January 2013

AbstractA previously manually operated film comparator used to evaluate Guinier films has been automated as a film scanner of the flat film type. The film movement is controlled by a stepper motor and the intensity of the transmitted light is recorded as a function of position on the film. A personal computer controls the stepper motor and records the measurements of the transmitted light intensity. The data quality is judged from refinements of lattice constants for α-SiO2 and ZrO2. The powder pattern for Pb2Sr2Ho0.625Ca0.375Cu3O8 and a high temperature study of the thermal expansion of GeO2 are presented.
Molecular Alloys in the Series of Para-Disubstituted Benzene Derivatives. Part V. The Para-Dibromobenzene Para-Chloroiodobenzene
Authors: Calvet T. , Alcobé X. , Tauler E. , Cuevas-Diarte M. A. , Estop E. , Mondieig D. , Haget Y. 
Published: January 2013

AbstractThe binary phase diagram of para-dibromobenzene and para-chloroiodobenzene is characterized by a partial miscibility with a peritectic invariant. Unit cell parameters have been determined and their variation analyzed as a function of composition.
Nomenclature, Symbols, Units and Their Usage in Spectrochemical Analysis VIII Nomenclature System for X-Ray Spectroscopy
Authors: Jenkins R. , Manne R. , Robin R. , Sénémaud C. 
Published: January 2013

AbstractThis report is one of a series on the nomenclature for spectrochemical analysis issued by the International Union of Pure and Applied Chemistry. It concerns a new notation for X-ray emission lines and absorption edges, to be called IUPAC NOTATION, which replaces the existing Siegbahn notation. It is based upon the energy level designation and has the advantage of being simple and easy to apply to any kind of transition. Moreover, it is consistent with the notations used in electron spectroscopy.The document first discusses the terms currently used in X-ray spectroscopy and then describes the principles of the IUPAC notation with reference to the X-ray levels and the X-ray transitions. The correspondence between Siegbahn and IUPAC notations for all X-ray lines is given in a table. Finally, the document gives the units and conversion factors used in the X-ray range.