Tricalcium silicate Ca3SiO5 superstructure analysis: a route towards the structure of the M1 polymorph

In this paper, we present a structural model for the M1 polymorph of tricalcium silicate Ca3SiO5 from Powder X-Ray Diffraction (XRD) data, including weak intensity superstructure Bragg lines. As no single crystal is available, this structural model has been deduced using the structural relationships found between the previously known triclinic and monoclinic M3 polymorphs. We find that the better starting set of atomic positions for Rietveld refinement is the triclinic set and not the monoclinic set. A key observation is that the monoclinic M1 structure is closer to the low temperature triclinic T3 structure (within the Golovastikov model) than to the higher temperature monoclinic M3 structure. The unit cell and the set of atomic positions of the two best models, called 3Pc and 3Pn models, are provided. We prefer the 3Pc model for it better reproduces the weak characteristic Bragg lines of the superstructure.