New symmetry and structure for spinel

Source abstract

Abstract The crystal structure of magnesium aluminate is conventionally described within a symmetry corresponding to the centrosymmetrical space group Fd3m but this has created difficulties for the interpretation of many of its physical properties. Therefore, extensive X-ray diffraction intensity data have been collected from a small spherical synthetic single crystal and used for a structure parameter refinement assuming F4̅3m symmetry as proposed by Grimes (Phil. Mag. 26, 1217‒1226 (1972)), and also for refinement according to conventional symmetry. The F4̅3m assumption yields the first direct measurement of the suspected deviations from the centrosymmetrical structure, and is found to provide a significantly superior fit to the experimental data, especially at high angles and with reflexions having structure factors less than 10.0. The weak reflexions include nine that are forbidden under Fd3m symmetry and it is shown that there is satisfactory agreement between observed and calculated structure factors in these cases.