LAZY PULVERIX, a computer program, for calculating X-ray and neutron diffraction powder patterns

Abstract

A computer program has been written with the aim of calculating powder patterns without the use of crystallographic tables. This has been achieved by deriving all symmetry information such as general equivalent positions from the Hermann-Mauguin space-group symbols, by calculating automatically the multiplicities of special positions and by storing the necessary constants, such as scattering factor tables, anomalous dispersion correction terms and X-ray wavelengths in the program. Owing to the very restricted amount of input data this program is especially suited for users with a limited knowledge of crystallography.

PbO / PbF2 Flux Growth of YScO3 and LaScO3 Single Crystals – Structure and Solid-State NMR Spectroscopy

“…The orthorhombic lattice parameters (Table 1) were obtained from least-squares fits of the powder data. The correct indexing of the patterns was ensured by intensity calculations [27]. Our experimental data are in good agreement with the literature data [8,9,13].…”

Hydrogenation studies on NdScSi and NdScGe

“…The tetragonal lattice parameters (Table 1)w e r er e fined from the powder diffraction data by a least-squares routine. Correct indexing of the patterns was ensured by intensity calculations [21] using the atomic parameters obtained from the structure refinements. Our data are in agreement with earlier literature results on NdScSi and NdScGe powders [3,4].…”

Structure and Properties of Dimorphic CePdZn

“…The lattice parameters were refined from the powder data ( Table 1). The correct indexing was ensured by comparison of the experimental patterns with calculated ones [21] taking the atomic positions obtained from the structure refinement. The experimental patterns are presented in Figure 1.…”