The crystal structures of the chiolite-related room temperature phases α-Na5M3F14 (MIII=Cr,Fe,Ga) are determined. For all of them, the space group is P21/n, Z=2; a=10.5096(3) Å, b=7.2253(2) Å, c=7.2713(2) Å, β=90.6753(7)° (M=Cr); a=10.4342(7) Å, b=7.3418(6) Å, c=7.4023(6) Å, β=90.799(5)° (M=Fe), and a=10.4052(1) Å, b=7.2251(1) Å, c=7.2689(1), β=90.6640(4)° (M=Ga). Rietveld refinements produce final RF factors 0.036, 0.033, and 0.035, and RWP factors, 0.125, 0.116, and 0.096, for MIII=Cr, Fe, and Ga, respectively. The MF6 polyhedra in the defective isolated perovskite-like layers deviate very few from perfect octahedra. Subtle octahedra tiltings lead to the symmetry decrease from the P4/mnc space group adopted by the Na5Al3F14 chiolite aristotype to the P21/n space group adopted by the title series. Facile twinning precluded till now the precise characterization of these compounds.

The X-ray powder diffraction pattern for a bridgehead heterocyclic system was determined. 2-exo-(β-pyridyl)-6-exo-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane, C16H16N2O, is triclinic with refined unit cell parameters a=1.1012(2), b=1.3950(2), c=1.0074(3) nm, α=111.09(2)°, β=104.97(2)°, γ=77.38(2)°, V=1.3813(3) nm3, Z=4, and Dx=1.212 g/cm3 with space group P-1 (No. 2).

The X-ray powder diffraction pattern for a new precursor in the synthesis of pyridyl tetrahydroquinolines was determined. 4-N-(4-methylphenyl)amine-4-(3′-pyridyl)-1-butene is monoclinic with refined unit cell parameters a=16.554(5), b=7.204(2), c=12.257(3) Å, β=99.76(2)°, V=1440.5(4) Å3, Z=4, and Dx=1.098 g/cm3, with space group P21/n (No. 14).

The capacity of goethite for CdII substitution has been explored in a series of synthetic samples prepared from FeIII and CdII nitrate solutions aged 21 days in alkaline media. The total metal content ([Fe]+[Cd]) was 0.071 M in all preparations. The samples have been characterized by chemical and X-ray diffraction analysis; the morphology of the solids is described. The cell parameters for all samples were obtained by the Rietveld fits to the X-ray diffraction data. Refined structures show that for samples prepared at the final molar ratio μCd≤5.50 (expressed as μCd=100×[Cd]/[Cd]+[Fe]), a (Cd, Fe)-goethite is the only crystalline product. In these samples, the unit cell parameters increased as a function of Cd concentration, indicating Cd incorporation in the structural frame. At the preparative ratio, μCd=7.03, the incorporation of Cd in the goethite structure is drastically reduced and a probable Cd-substituted hematite is formed together with the Fe,Cd-goethite.

The potassium μ-Oxo-bis(oxodiperoxovanadate)(4-) hydrate K4[O{VO(O2)2}2]*H2O was prepared, and its X-ray powder diffraction patterns have been recorded at room temperature. The unit cell parameters were refined to a=6.7097(1) Å, b=9.9574(1) Å, c=15.8250(3) Å, β=93.69(6)°, space group P21/c (14). The sample of K4V2O11*H2O was characterized by IR spectroscopy and analytical investigation. Results of crystal structure refinement by Rietveld method are presented; final RF and Rwp are 13 and 16%, respectively.

Rietveld refinement of LixCoO2-type cathodes (where x=0.59–1.00) has been demonstrated to yield quantitative information about the Li occupancy with an error of about ∼10%. With careful X-ray diffraction (XRD) data collection, refinement, and proper calibration, accurate values can be obtained. Rietveld refinement tends to under-predict the Li occupancy values in charged (de-lithiated) cathodes as compared to ICP measurements. A Li-gradient model that assumes a decreasing concentration of Li from the particle core to its surface is discussed to explain this observation. The observed lattice parameters for the fully lithiated LiCoO2 standard phase (R-3m symmetry) were a=2.8155(1) Å, c=14.052(1) Å. The error convention used in this paper is 3σ of standard deviations obtained from Rietveld refinement output.

X-ray powder diffraction data for Ba0.5Sr0.5Co0.8Fe0.2O3−δ are reported. The powder was prepared using a metal-EDTA complexing method. The XRD data could be fitted with a primitive cubic unit cell in space group Pm3m (No. 221). The Rietveld refined unit cell parameter is ac=0.398 30(3) nm with Z=1 and Dx=5.75 g/cm3.

X-ray powder diffraction data for the anticancer drug PtCl2(C2H3O2)2(C6H13N)(NH3) are reported. The crystal structure of PtCl2(C2H3O2)2(C6H13N)(NH3) obtained from a Rietveld refinement are: space group P21/a, a=13.547(2) Å, b=8.260(1) Å, c=14.638(3) Å, β=110.429(2)°, V=1534.96 Å3, Z=4 and Dcalc.=2.068 Mg/m3.

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.

Two novel copper and iron chelates have been studied by powder diffraction. The cell parameters for triclinic (space group P 1 (2)) C25H21CuN3SO4 are a=9.636(2) Å; b=11.014(1) Å; c=11.233(3) Å; α=83.55(2); β=82.45(6); γ=76.36(2); Z=2; Dx=1.456 g cm−3. The monoclinic cell parameters (space group P 21/c (14)) for C40H30Cl4Fe2N8S2 are a=11.464(8) Å; b=17.462(1) Å; c=20.550(6) Å; β=103.534(1); Z=2; Dx=1.356 g cm−3.

Quaternary compound CuZnGa3Te6 was synthesized by the melt and anneal technique. The defect-tetrahedral structure compound crystallized in the tetragonal unit cell with possible space group I4 and Z=4/3. Complete powder diffraction data were obtained and unit cell parameters a and c, and X-ray density were calculated. These were a=0.5946(2) nm, c=1.1891(5) nm, and Dx=5.81×103 kg/m3.

The X-ray powder diffraction patterns of two liquid aniline derivatives o-chloroaniline, and m-chloroaniline were measured at 250 °K in a low temperature chamber. Both compounds crystallize in the orthorhombic system with the unit cell parameters refined to a=1.8391(3) nm, b=1.0357(2) nm, c=0.6092(1) nm, space group Pmmm(47) and a=0.450 39(9) nm, b=1.9820(4) nm, c=1.2699(4) nm, space group Pcca(54) for o-chloroaniline and m-chloroaniline, respectively. Investigated at room temperature, 2,6-dichloroaniline crystallizes in the monoclinic system, space group P21/c(14), a=1.1329(2) nm, b=0.41093(8) nm, c=1.5445(3) nm, α=γ=90° β=99.96(2)°.

A new polymorph of HfMo2O8 (β-form) is synthesized under high pressure and high temperature conditions. The powder X-ray diffraction (XRD) data could be explained based on a monoclinic lattice (Space Group: C2/c No. 15) with the unit cell parameters as: a=11.415(3), b=7.906(2), c=7.438(2) Å and β=122.37(2)°, V=566.9(2) Å3. The detailed powder XRD data and analysis are reported herein.

Powder diffraction pattern of SP-1 graphite has been obtained using synchrotron X-ray diffraction. Unit cell dimensions were calculated using a least-squares analysis that refined to a |Δ2θ°| of no more than 0.007. A hexagonal cell was determined with a space group of P63/mmc (194), a=2.4617(2) and c=6.7106 (4) Å. The Smith/Synder figure of merit is 167 based upon 11 peaks, which indicates that the quality of this data set is superior to the existing PDF card for graphite, 41-1487. It is also emphasized that the interlayer spacing of graphite should be 3.355(1) Å. Using GAS and EXPGUI codes, a new set of calculated powder diffraction data based upon the interlayer spacing of 3.555 Å is generated. A comparison with the current calculated card, 75-1621, has also been made.