RI 7384 Refinement Of Hematite Crystal Structure

The crystal structure of hematite, a-Fe203, has been refined as part of a continuing study of the behavior of phases in the Fe-O system during reduction and oxidation. Three-dimensional diffraction intensities were collected on two spherical single crystals of hematite with a semiautomated Buerger single-crystal diffractometer. The first crystal refined was a natural Elba hematite with minor impurities. The other, a synthetic crystal, was refined at the request of Mossbauer spectroscopy investigators concerned with impurities in the natural crystal. The structure has been refined with a least-squares program and the final structure for the natural crystal irradiated with CuKa-radiation gave a discrepancy factor (R) of 3.65 percent using 49 unrejected reflections of the 51 measured. For the synthetic crystal, using MoKa-radiation, the discrepancy factor converged to 2.8 percent using 95 unrejected reflections and was 3.3 percent for all 109 reflections. The structure model of Pauling and Hendricks has been confirmed with essentially no change in the iron coordinates and approximately a 5-percent change in the oxygen coordinates. Selected interatomic distances and angles were calculated as were anisotropic temperature factors.