Single crystals and powder samples of Ca2Bi5O5and Ca4Bi6O13have been synthesized and studied using single crystal X-ray diffraction as well as X-ray and neutron powder diffraction. Unit cell dimensions were calculated using a least squares analysis that refined to a δ2θof no more than 0.03°. A triclinic cell was found with space group , a = 10.1222(7), b = 10.1466(6), c = 10.4833(7) Å. α= 116.912(5), β= 107.135(6) and γ= 92.939(6)°, Z = 6 for the Ca2Bi2O5compound. An orthorhombic cell was found with space group C2mm, a = 17.3795(5), b = 5.9419(2) and c = 7.2306(2) Å, Z = 2 for the Ca4Bi6O13compound.

Two new compounds TlBeXO4 (X = P, As) have been synthesized by solid state reaction. Single crystals were obtained. These compounds are isotypic, space group Pna21, Z = 4. Unit-cell parameters were determined. Powder diffraction data for each phase are reported.

Indexed X-ray powder diffraction data are reported for three tetrahydropyridinyl oxime cognition activators. For these drugs of formula C8H15N2O+Cl− powder diffraction data calculated from single crystal structure determinations are also presented and compared to the experimentally observed powder diffraction data. Comparison of experimental and calculated powder patterns assures that single crystals are good representatives of the commercial powdered samples.

The crystalline structure of the M2CuWO6 phases with M = Ba or Sr was obtained from X-ray powder diffraction at room temperature with CuKα radiation. The phases are isostructural with tetragonal unit cells, space group I4/m and Z = 2. The parameters for the Sr2CuWO6 phase are: Mr = 518.6, a = 5.42693(5) Å, c = 8.4087(1) Å, V = 247.65(1) Å3, Dx = 6.954 Mg/m3, μ = 77.75 mm−1, F(000) = 454, R = 0.0375 for 24 reflections; the parameters for the Ba2CuWO6 phase are: Mr = 618.1, a = 5.56392(8) Å, c = 8.6274(1) Å, V = 267.08(1) Å3, Dx = 7.683 Mg/m3, μ = 157.0 mm−1, F(000) = 526, R = 0.0506 for 27 reflections. Cell parameters were obtained from Rietveld refinement. The crystalline structure is based on the perovskite structure. It is laminar with ordered alternating WO6 deformed octahedra and CuO2 planar squares along the [110] direction, joined by corners and rotated perpendicular to the [001] direction. The samples are electrica insulators.

The X-Ray powder diffraction patterns of three franckeite specimens from Bolivia all lack the 2.91 and 2.82 Å reflections of 100 intensity reported in PDF 15-25. A new indexed pattern is given for the franckeite of the San José mine, Oruro.

An indexed X-ray powder diffraction pattern is reported for Ca4A6O12SO4, prepared by solid state reaction. The compound crystallizes in the tetragonal system with a = 13.031(3) and c = 9.164(2) Å, V = 1556.1 (8) Å3, Z = 4.

Tetragonal zirconia (t- ZrCO2) can be stabilized with 15 to 22 mol% YTaO4. X-ray powder diffraction data for the end members of the solid solution series Zr0.76Y0.12Ta0.12O2 and Zr0.66Y0.17Ta0.17O2 are reported along with lattice parameters across the single phase region. These tetragonal zirconias are characterized by large tetragonalities (c/ √ 2a > 1.0203) and nontransformability to the monoclinic structure.

Metal cimetidine isothiocyanates, M(C10H16SN6)2(NCS)2, where M = Co(II), Ni(II) and Cu(II), have been investigated by means of X-ray powder diffraction. Unit cell dimensions were determined from powder diffractometer data. Refined cell parameters (monoclinic with a primitive cell), powder data, calculated densities and Z value are presented.

The 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).

The compounds, BaR2Ti3O10: R = La, Pr, Nd and Sm; BaR2Ti4O12: R = La, Pr, Sm, Gd, Eu have been prepared by solid state reaction and characterized by X-ray powder diffraction. Unit cell data are summarised; lattice parameters and unit cell volumes increase approximately linearly with lanthanide ion size.

High temperature superconducting phases in the Tl-Ca-Ba-Cu-O system are ideally represented by the formula TlmCan−1Ba2CunO2(n+1)+m, with m either 1 or 2 and n = 1 to at least 3 (Parkin et at., 1988). Each of these phases contains one or more of the nearly planar CuO2sheets common to the cuprate superconductors. A single Ca atom separates adjacent CuO2sheets (n > 1). Single or double rock salt-like Tl-O layers are separated from the Can−1CunO2nregions by single Ba-O layers. Each of the Ca-containing members of this family crystallizes in a tetgragonal unit cell, with space group 14/mmm for the m = 2 series and P4/mmm for the m = 1 series.

Despite the general interest in this family of superconductors, little has been reported about the m = 1, n = 2 member, TlCaBa2Cu2O7−δ, hereafter called 1122. This lack of work is due at least in part to the difficulty in synthesizing the pure compound (Michel et at., 1991). Additionally, technological interest has focused on members of the family with higher superconducting transition temperatures, particularly Tl2Ca2Ba2Cu3Oywith Tcup to 125 K. The critical temperature of 1122 has been reported from as low as 50 K (Hervieu et al., 1988) to as high as 103 K (Morosin et al., 1988), and at several values in between (Ganguli et al., 1988; Liang et al., 1988). Most of the samples had other superconducting phases in addition to 1122. Because of the nearly identical a axis lengths of the unit cells of the Tl-family of superconductors, syntactic intergrowths may be present in such multiphase samples.

X-ray powder diffraction and optical data are presented for a vanadium-rich dravite from Silver Knob, Mariposa County, California, U.S.A. The limited compositional variability observed for vanadium-rich dravite is due to the presence of a Tschermaks substitution whereby the substitution of Al for Si in the tetrahedral ring is charge balanced by trivalent for divalent cation substitution in the octahedral sites in the structure. Vanadium-rich dravite is uniaxial negative with ε = 1.646(2) and ω = 1.676(2). Refined unit cell dimensions are a = 15.9599(10) and c = 7.1889(2); F30 = 111(0.009; 30); M20 = 80; and Dx = 3.07. An indexed X-ray powder diffraction pattern is also presented.

Indexed X-ray powder diffraction data derived from Rietveld crystal structure refinements are reported for synthetic potassium-richterite (KRC: K[CaNa]Mg5Si8O22(OH)2), nickel-potassium-richterite (NIKRC:K[CaNa] Ni5Si8O22(OH2) and cobalt-potassium-richterite (COKRC:K[CaNa]Co5Si8O22 (OH2). The following dimensions were obtained: KRC: a = 10.0547(8), b = 17.997(1), c = 5.2746(4)Å, β = 104.832(5)°; NIKRC: a = 10.0297(7), b = 17.942(1), c = 5.2576(4)Å, β = 104.982(5)°; COKRC: a = 10.1166(9), b = 18.066(1), c = 5.2752 (4)Å, β= 104.846(6)°.

Recently, Dahan and co-workers (Dahan, 1991) suggested processing the XRD data by spreadsheet computer programs. Treated in this manner the XRD data became very flexible and made comparison with other data sets, as well as graphical presentation, much easier. In this note a simple FORTRAN 77 program for conversion of PC-APD data files into ASCII files suitable for import into spreadsheets is reported.

In our laboratory XRD data are collected on a Philips 1710 diffractometer operated by the PC-APD version 2.0 (PC-APD Software, 1989). Each experiment usually generates its files containing collected raw intensity data (.RD file), background data (.BK file) and file with peak positions and their intensities (.DI file). The XRD data can be further processed: after smoothing, data are stored in files with extension .SM (.SM file) and, after Kα2 stripping, into files with extension .A2 (.A2 file). All files are stored in the binary format.