The 6H-SiC structure model: Further refinement from SCXRD data from a terrestrial moissanite

The crystal structure of a terrestrial 6H-SiC moissanite has been refined in the P63mc S.G. from area detector single crystal X-ray data, down to an R-index on the observed reflections of 0.0205. The cell parameters refined over all the collected reflections are a = 3.0810(2) and c = 15.1248(10) Å. The average Si-C bond lengths are 1.8898 Å, with average bonds along the stacking direction (1.8993 Å) slightly longer than those along the bilayer (1.8862 Å). The interlayer distances, defined as the distances along [0001] between Si-Si layers, which may occur either in cubic (c) or hexagonal (h) configurations, are maximal at the c-h interface (2.5270 Å) and minimal at the h-c interface (2.5165 Å), entailing that the h-bilayer is not equidistant from either c-bilayers. All the tetrahedral angles are identical within the experimental error and close to the ideal value of 109.47°, but those at the c-h interface, where a significant distortion of 0.15° is recorded. Finally, the anisotropic displacement factors are utterly very small, identical among different atoms within the experimental error, and significantly spherical. It thus appears that the 6H-SiC structure is affected by a slight relaxation along the [0001] stacking direction with respect to the ideal cubic structure, and that the relaxation is mainly accomplished at the c-h interface, i.e., at the twin-like boundary, where a bilayer in cubic configuration links a bilayer in antiparallel, hexagonal configuration. As far as we know this is the first crystal structure refinement of a natural 6H-SiC moissanite. Possible implications on the polytype stability in the light of these results are briefly discussed.