Abstract
BaxTiO3 prepared through coprecipitation method may contain vacancies in either Ba-position or Ti-position. Since by chemical analysis it has been ascertained that the mole content of Ti-ion is in excess of that required to maintain the stoichiometric ratio of Ba: Ti as 1:1 it is assumed that there occur vacancies in Ba-position in the structure of BaTiO3. On this assumption, when exact positional coordinates in the lattice structure, P4mmm, are determined on refinement of X-ray intensity data with respect to the calculated intensities, it is found that more agreeable results are obtained when atomic positions in the lattice structure are such that a certain portion of Ba-positions is lying vacant than when the ratio of Ba: Ti is 1:1. In this paper, the methodology adopted for structure refinement from powder diffraction data will be discussed at length, focussing on the various assumptions that are required to be made to simplify the procedure.
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