Supplementary Materials for: "Structural dissymmetrization of optically anisotropic Grs64±1Adr36±1Sps2 grandite from Meka Presedla (Kopaonik Mt., Serbia)"

Abstract

Supplementary 1. Chemical compositions, β0-90° values, degrees of ordering (m), intersite distribution coefficients (K1–2) and space groups of low symmetry grandite samples. Supplementary 2. Atom parameters (in Å) and calculated Ca and Al sof’s (at. %) for the cubic Ia‾3d space group (without and with constraints). Supplementary 3. Selected distances (in Å) and angles (in °) for the cubic Ia‾3d space group (without and with constraints). Supplementary 4. Unit cell dimensions and calculated Ca and Al sof’s (at. %) for all of the studied space groups and mixtures (without and with constraints). Supplementary 5. Calculated 4 × c0/a0 and α values for the rhombohedral R‾3c and R‾3 space groups (without and with constraints). Supplementary 6. Criterions (I) for the space group determination. Distances are given in Å; and Al and Ca sof’s in at. %. Supplementary 7. Distribution of the average cation ratios at X and Y sites of the non-cubic garnets (after Griffen et al., 1992), with the position of the grandite studied in this paper (marked as MP-Meka Presedla). Supplementary 8. Criterions (II) for the space group determination. Distances are given in Å; and Al and Ca sof’s in at. %. Supplementary 9. Atom parameters (in Å) and calculated Ca and Al sof’s (at. %) for the rhombohedral R‾3c space group (without and with constraints). Supplementary 10. Selected distances (in Å) and angles (in °) for the rhombohedral R‾3c space group (without and with constraints). Supplementary 11. Atom parameters (in Å) and calculated Ca and Al sof’s (at. %) for the orthorhombic Fddd space group (without and with constraints). Supplementary 12. Selected distances (in Å) and angles (in °) for the orthorhombic Fddd space group (without and with constraints). Supplementary 13. Calculated polyhedral volumes, quadratic elongations and angle variances in the tetrahedron and octahedron for the Ia‾3d, R‾3c and Fddd space groups (without and with constraints). Adequate values for grossular (Grs) and andradite (Adr), were also added for comparison. Supplementary 14. Criterions (III) for the space group determination. Distances are given in Å, and angles in °. Supplementary 15. Criterions (IV) for the space group determination. Distances are given in Å, and Al sof’s in at. %. Supplementary 16. Number (No) of calculated Bragg’s positions (Ycalc) and differences between starting and ending corresponding Ycalc’s (ΔYcalc). All reflections are marked with hkl’s belonging to the Ia‾3d space group (see Figures 3 and 4). Single peaks are marked with “-“, and doublets with “+” signs.