Characterization of synthetic hedenbergite (CaFeSi2O6)–petedunnite (CaZnSi2O6) solid solution series by X-ray single crystal diffraction

Clinopyroxenes of the solid solution series hedenbergite (CaFeSi₂O₆)–petedunnite (CaZnSi₂O₆) were synthesized at temperatures of 825–1200°C and pressures of 0.5–2.5 GPa. Compositions were determined by electron microprobe analysis. Selected crystals were investigated by means of single crystal diffraction and structure refinement and the structural distortion was studied depending on the substitution of iron by zinc on the octahedral M1 site. It is shown that the coordination of the M1 site has the most significant effect on M–O bond lengths, with changes on the other sites accommodating this distortion. The mean quadratic elongation and the octahedral angle variance as quantitative measures of the distortion of the coordination polyhedron were correlated with former results of ⁵⁷Fe Mössbauer spectroscopy at 298 K. The results presented now complete an earlier work on synthetic, crystalline powders of the same material and deliver exact structural data that were not possible to obtain by Rietveld refinements on powder data.