A Simple Method for the Determination of Lattice Parameters from Powder X-ray Diffraction Data

Abstract

A simple method which is suitable for determining with reasonable precision the lattice parameters of the crystals with known structure using a 16-bit personal computer and an unsophisticated calculation is described. This procedure is based on the Nelson-Riley extrapolation function and the least-squares analysis. The lattice parameters of tungsten (cubic), indiumm (tetragonal), alpha quartz (hexagonal), MgSiO3 (monoclinic) and Ca2(Mg, Fe)(PO4)2·2H2O (triclinic), were determined by this method. The resultant precision was found to be comparable to that by the Cohen's method and the lattice parameters agreed with JCPDS data. The advantages of this method are: the availavility of peaks in the medium and low angle regions, the small number of peaks needed, the applicability for all the seven crystal systems, the easy discrimination of experimentally wrong peaks and the easy application by scientists, not necessarily crystallographers. © 1989, The Japan Institute of Metals. All rights reserved.