The structure of K3H(SO4)2 is found to be monoclinic with space group C2/c based on analogy of the powder X-ray diffraction pattern with that of the Rb3H(SO4)2. The lattice parameters are a=14.6984(7), b=5.6840(2), c=9.7834(5) Å, and β=103.004(5)°, Vol=796.39(5); Dx=2.589 gcm−3, Z=4, and I/Icor=1.30.

The device developed here for XRD analysis is built on a Guinier–Lenné geometry camera. A monochromatized and focused beam goes through the plastic Li-ion cell protected by a metal–plastic laminate. Each layer of the cell produces diffracted beams that are collected by an X-ray film on the focus circle. The film is continuously moved up (1–2 mm/h) while the Li-ion cell is charged and discharged, and controlled by means of the Mac-pile system. This system allows the control of intercalation rate either in potentiostatic mode or in galvanostatic mode (Mac Pile, Bio-Logic SA, Claix, France). The crystallographic behavior of both plastic electrodes can be simultaneously and continuously observed under the real conditions of a commercial battery. LixNiO2 and C graphite as positive and negative electrodes are given as an example, respectively. Structural and chemical parameters evolving from the two electrodes can easily be correlated with the cycling curves. Studies can also be performed from room temperature up to 100 °C.

In the framework of the study of the relationship between crystal packing of solid dyes and their visible reflectance spectra, the crystal structure of 3-methoxy-7H-benz[de]anthracen-7-one (Disperse Yellow 13, C18H12O2) has been determined using a combined set of Bragg–Brentano diffractometer and Guinier–Johannson photographic data with the grid search procedure. Parameters of the orthorhombic cell (P212121, No.19, Z=4) at 295 K are a=15.265(9) Å, b=20.524(9) Å, c=3.990(2) Å. Rietveld refinement gave Rp=0.085, Rb=0.135. The molecules form stacks along [001] with an interplanar spacing of 3.46 Å.

Two new arsenates with general formula AII(ZnAsO4)2 (A=Sr, Ba) were synthetized by solid state reaction. Furthermore, a high pressure form of Ba(ZnPO4)2 was obtained under hydrothermal conditions. Indexing of their X-ray diffractograms was carried out with a monoclinic unit-cell and space group P21/c. These compounds are isostructural with Sr(ZnPO4)2 and the paracelsian form of Ba(AlSiO4)2.

An environmentally controlled sample stage for Scintag's six-position XRD sample changer is described. Unlike the commercial environmental stages for Scintag XRD units which require removal of the sample changer, and installation and alignment of the sample stage, the stage described herein is designed to fit directly on the sample changer with no realignment. Such a stage provides for more convenient operation for an X-ray diffractometer with multiple users in both routine (ambient environment) and nonroutine (nonambient temperatures up to 250 °C and varying relative humidities) modes. In addition, the new stage uses a window made of a material that is safer to machine compared to beryllium (which is toxic).

An indexed powder diffraction pattern and related crystallographic data are reported for secnidazole [C7H11N3O3, IUPAC name: 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole], which is not represented in the Powder Diffraction File. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole is: a=12.426(2) Å, b=12.173(2) Å, c=6.656(1) Å, β=100.19(1)°, Z=4, space group P21/c (No. 14), Dx=1.271 g/cm3. Crystallization of an anhydrous powdered sample of secnidazole in a buffer solution of Na2B4O7 and NaOH (pH 10.4) resulted in crystals that contained water of crystallization, as shown by single crystal structure determination. Secnidazole exhibits crystal pseudopolymorphism, because the experimental powder pattern of the anhydrous form and the calculated pattern from the structure determination of the hydrate form are similar. Observed powder diffraction data for this drug were interpreted with the aid of a calculated pattern based upon the crystal structure determined. The cell found by TREOR90P for anhydrous secnidazole is in good agreement with that of the hemihydrate form determined from single crystal diffraction: a=12.424(2) Å, b=12.187(2) Å, c=6.662(1) Å, β=100.9(1)°; Z=4.

X-ray powder data are given for cobalt tris-ethylenediamine bromide trihydrate, [Co(en)3]Br3·3H2O, and cobalt tris-ethylenediamine iodide hemihydrate, [Co(en)3]I3·0.5H2O. Refined unit-cell parameters for [Co(en)3]Br3·3H2O are a=11.6949(4) Å and c=16.0640(12) Å in trigonal space group P3¯c1(165) or P3c1(158); volume =1902.72 Å3; figures of merit: M20=29, F30=55 (0.0138, 40). Refined unit-cell parameters for [Co(en)3]I3·0.5H2O are a=23.3580(14) Å, b=13.4739(4) Å, and c=11.5421(5) Å in orthorhombic space group Pca21(29) or Pcam(57); volume =3632.57 Å3; figures of merit: M20=37, F30=81 (0.0058, 64).

(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.

An indexed powder diffraction pattern and related crystallographic data are reported for cefotaxime sodium salt: 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2amino-4-thiazolyl)(methoxyimino)-acetyl]amino]-8-oxo, monosodium salt, [6R−[6α,7β(Z)]], C16H16N5NaO7S2. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for cefotaxime sodium was a=13.063(2) Å, b=8.916(2) Å, c=9.726(2) Å, β=107.34(2)°, Z=2, space groups: P21 (No. 4) or P21/m (No. 11), Dx=1.467 g/cm3.

Four powder diffraction patterns taken under different experimental conditions were denoised by a new method, i.e., thresholding of wavelet coefficients. The patterns were transformed by discrete wavelet transform applying Coiflet4 wavelet function. WLS refinements of peaks’ positions, FWHM, and intensity showed that wavelet denoising, in contrast to previously used polynomial smoothing, did not shift the maxima and preserved peak and integrated intensities. This method may therefore represent an useful alternative to polynomial filters or filters based on Fourier transform.

Precise X-ray powder diffraction patterns of two isostructural triborates, CsB3O5(CBO) and TlB3O5(TBO), have been collected on a D5000 diffractometer with a primary monochromated beam (λ CuKα1=1.5406 Å). Refinement of indexed reflections in the space group P212121 led to: a=6.201(1) Å, b=8.514(2) Å, c=9.176(2) Å, Z=4, Dx=3.363 for CBO and a=5.2156(4) Å, b=8.2659(6) Å, c=10.2240(9) Å, Z=4, Dx=4.773 for TBO. The Smith–Snyder figures of merit are F30=53.0 (0.0101, 56) for CBO and F30=112.9 (0.0074, 36) for TBO. These values are much better than the previous ones published in Powder Diffraction File.

The new diffraction patterns of the low- and high-temperature phases of Li0.87Hf2.032(PO4)3 and LiSn2(PO4)3 are given and indexed on the basis of a structure refinement from neutron powder data using Rietveld method. The two isotypic compounds present a reversible phase transition: triclinic (LT, space group P1¯) ⇄ rhombohedral (HT, space group R3¯c) which proceeds by topotactic distortion of the structural skeleton.

X-ray powder diffraction data for κ-Al2O3 are reported. It was concluded that κ-Al2O3 belongs to the orthorhombic crystal system with space group Pna21. The lattice parameters were found to be a=4.8351(3) Å, b=8.3109(5) Å, c=8.9363(3) Å. There are 16 Al3+ and 24 O2− in the unit cell, and thus the number of chemical formulas in the unit cell, Z, is 8. The volume V of the unit cell is equal to 359.09(6) Å3 and the theoretical density Dx is 3.772 g/cm3. The Smith–Snyder (F20) and the de Wolff (M20) values for these data are 136.1 (0.0059, 25) and 98.4, respectively.

Precise X-ray powder diffraction patterns of hydrated and anhydrous thallium pentaborates have been collected on a D5000 diffractometer with a primary monochromated beam (λ Cu Kα1=1.5406 Å). Refinement of indexed reflections led to the following unit cell parameters: a=11.279(1)Å, b=7.1507(6)Å, c=13.953(1)Å, β=94.164(7)° in the P21/c space group with Z=4, Dx=2.713 gcm−3, Dm=2.6 gcm−3 for Tl[B5O6(OH)4]·2H2O and a=7.5698(5)Å, b=11.9509(6)Å, c=14.759(1)Å in the Pbca space group with Z=8, Dx=3.844 gcm−3, Dm=3.6 gcm−3 for TlB5O8. Very good Smith and Snyder figures of merit have been obtained: F30=139.7 (0.0043, 50) for Tl[B5O6(OH)4]·2H2O and F30=139.3 (0.0054, 40) for TlB5O8.

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.

Crystal and X-ray powder diffraction data are presented for the title compound. The powder pattern was indexed and refined on a monoclinic cell with a=17.356(6) Å, b=3.528(1) Å, c=11.285(1) Å, β=94.23(2) Å. The cell volume and Dm=1.772 g/cm3 give Z=4. The space group could not be determined with certainty. The planes of the urate anions likely are stacked parallel or nearly parallel to (010).

Two homeotypical phases occur at the mole fraction xAl≈0.75 in the ternary system Co-Ni-Al: the pseudoternary intermetallic compound (Co, Ni)4Al13(h) (space group C2/m, Pearson code mC(34-1.8)) [Notation, according to Parthé et al. (1993). TYPIX, Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types (Springer, Berlin), Vol. 2, p. 269, Vol. 3, p. 1055]. For structures with partly occupied sites, the hybrid Pearson code is given as (the sum of the multiplicities of all, fully or partly occupied sites in the unit cell)−(number of structural vacancies in the unit cell)], and the ternary compound Co2NiAl9 (Immm, oI96). Powder diffraction data are reported for these materials or phases—from the viewpoint of phase equilibria—immediately neighboring phases.