The Treatment Of Data Collected With A Single-Crystal Diffractometer

Abstract

Iron was inserted into the known crystal structure of the bismuth phosphate oxide Bi6.67(PO4)4O4 to ascertain its location in the vacancies associated with the bismuth ion located at the origin of the unit cell. Single-crystal X-ray diffraction refinements converged to a model of composition Bi6(Bi0.32Fe0.68)(PO4)4O4 (hexabismuth iron tetraphosphate tetraoxide), in which Bi and Fe are displaced from the origin giving rise to a random distribution over the 2i sites instead of 1a, the origin of space group P1. The isotropic displacement parameter for Bi/Fe has a reasonable value in this model. This structure establishes for the first time that Fe substitutes in the Bi-deficient site in this series of materials and that Fe and Bi are disordered around the center of symmetry. These results enhance understanding of the crystal chemistry of these main group phosphates that are of interest in ion transport.