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, BaCuSm2O5 and 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 Ba2CuY3O6.8 and Ba2Y3CuO6 appeared in the special July superconductor issue of the Advanced 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.

The influence of grinding procedures on the intensity and full-width-half-maximum for the 101 line of the X-ray powder diffraction pattern for α-quartz has been investigated using samples of controlled grain size. Data collected on powders obtained by four dry grinding methods show substantial variations (up to 35%) in the quartz diffraction intensities. These variations are evident in the <5 μm size fractions and are attributed to the creation of different thickness of amorphous silica layers on quartz grains by grinding. This result suggests that optimum grinding conditions should be defined for quantitative X-ray diffraction analysis.

Sodium 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.

CeO2 transforms to an orthorhombic PbCl2-type structure at a pressure of about 31 GPa. The phase transition is accompanied by a 9.8% volume contraction. The bulk modulus of the low-pressure fluorite-type structure is 236(4) GPa. Comparisons are made with the high-pressure behaviour of UO2 and ThO2.

High-quality powder X-ray diffraction data for a well-characterised natural sample of natrolite (Na2Al2Si3O10.2H2O, space group Fdd2, Z = 8) are presented. Refined cell parameters were a = 18.2984±0.0007 Å, b = 18.6502±0.0008 Å, and c = 6.5589±0.0003 Å. The sample was characterised using thermogravimetric techniques (to determine water content), EPMA and ICP-MS (to determine composition). Available data suggest that the crystal matches the expected stoichiometry of natrolite. Our powder data show close similarity with the proposed structure of natrolite using the Rietveld method, giving R values of 8.54%, and suggest that preferred orientation is not present in the sample.

Five structurally related compounds, TlMgAsO4, TlMgPO4, TlZnAsO4, TlZnPO4, TlZnVO4, have been synthesized by solid-state reaction. Single crystals have been grown by various methods. Space group and unit-cell parameters were determined. Powder diffraction data for each phase are reported.

Observed and calculated X-ray powder diffraction data are reported for ZnGa2S4. After corrections to the observed data, refined tetragonal unit cell parameters ao= 5.2779(2), co= 10.4179(8) Å (λ = 1.54051 Å) were obtained. The powder pattern for ZnGa2S4was calculated in space group Iwith a stoichiometric amount of Zn and Ga randomly distributed amongst the two cation sites.

A method for the correction of peak position for the Seemann-Bohlin X-ray diffractometer, useful for practical application, is presented. The position of diffraction peaks is largely influenced by both the displacement of specimen from the diffractometer circle and the shift of the X-ray tube focus. The described correction method has been used for investigation of thin layers, especially for the precise determination of both lattice parameter and stresses in thin films. The application of the method is illustrated on samples of TiN and ZrN coatings deposited on steel substrates and additionally covered with a thin film of Si or Ta or TaC powder used as an internal standard.

X-ray powder data for a maghemite (γ-Fe2O3) used for computer hard disks is reported. This maghemite is cubic with space group P4132.

A new titanate K2ZnTiO4 has been synthesized by solid-state reaction. This compound is isostructural with K2ZnGeO4, space group Pca21, Z=8. Unit-cell parameters were determined: a=11.3352(6) Å, b=5.6352(5) Å, c=16.0125(13) Å, and V=1022.8(3) Å3. Powder diffraction data are reported.

Ammonium nickel phosphate monohydrate (NH4NiPO4·H2O) crystal data were obtained by X-ray powder diffraction. Ammonium nickel phosphate monohydrate is orthorhombic with unit-cell parameters a = 5.566 (1) Å, b = 8.760 (2) Å, and c = 4.742 (1) Å.

Y6Cr4+xAl43−x (x = 2.57); space group P63/mcm, a = 10.8601(1) Å, c = 17.6783(3) Å, V= 1805.7(1) Å3, Z=2; isostructural to Yb6Cr4+xAl43−x, (x=1.76) with two aluminium sites partially occupied by chromium (44% and 27% Cr). YCr4−xAl8+x (x=1.22); space group I4/mmm, a = 9.0299(2) Å, c = 5.1208(2) Å, V=417.55(3) Å3, Z=2, disordered variant of CeMn4Al8 with one chromium site (8f) partially occupied by aluminium (33% Al); X-ray powder diffraction data were collected on a well-crystallized multiphase sample containing 43 wt.% of Y6Cr4+xAl43−x, 27 wt.% of Y2Cr8−xAl16+x, 16 wt.% of Al, 13 wt.% of YAl3, and traces of Y2O3. Structure refinement converged at Rwp = 2.0% and RB = 3.5, 3.6% resp. for a total of 78 parameters and 1190 reflections.