Abstract
The [Formula: see text] factors of orthorhombic [Formula: see text] site in oxycarbonate phase [Formula: see text] are theoretically investigated using the perturbation formulas of the [Formula: see text] factors for an orthorhombically elongated [Formula: see text] cluster. This pseudo-octahedral [Formula: see text] center is formed by two apical oxygen ligands and four coplanar oxygen ions belonging to the respective four neighboring carbonate groups. The [Formula: see text] cluster is found to suffer the relative axial elongation of about 0.04 Å and the perpendicular bond length variation of about 0.12 Å due to the Jahn–Teller effect. The theoretical [Formula: see text] factors based on the local structural parameters show good agreement with the experimental data.
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