Abstract
The crystal structure of CaO·6Al 2O 3 at 294 K was investigated by X-ray diffraction and refined to an R value of 0.025 for 2735 reflections (1492 independent reflections). It belongs to the space group P6 3 mmc with a = 5.5587(1), c = 21.8929(3) Å, V = 585.83(1)Å 3, and Z = 2, D x = 3.79 g/cm 3, and μ(Mo Kα) = 15.86 cm −1. Three different models are refined for the bipyramidal Al 3+ ions: (1) the central atom model, (2) the central atom model with anharmonic vibration, and (3) the split atom model. The results indicate that the split atom model where the Al 3+ ion occupies statistically one of two equivalent sites is the real structure at room temperature.
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