Supplementary Materials for: "Orthorhombic crystal structure of grossular garnet (Suva Česma, Western Serbia): Evidence from the Rietveld refinement"

Abstract

Table S1. Profile parameters for the studied space groups without constraints.; Table S2. Unit cell dimensions and quantitative contents of garnet and chlorite for the studied space groups without constraints. Calculated 4 × c0/a0 parameters and distortion angles (α) for the rhombohedral R‾3c and R‾3 s.g.’s, and specific geometry–mathematical transformations [5,6] of the crystallographic axes within Ia‾3d, R‾3c, R‾3, Fddd, C2/c, and I‾1 s.g.’s are also presented.; Table S3. Calculated Al sof’s (in %) and selected Si-O, Y-O, and Ca-O distances (in Å) for the studied space groups without constraints.; Table S4. Profile parameters for the studied space groups with constraints.; Table S5. Unit cell dimensions and quantitative contents of garnet and chlorite for the studied space groups with constraints. Calculated 4 × c0/a0 parameters and distortion angles (α) for the rhombohedral R‾3c and R‾3 s.g.’s, and specific geometry–mathematical transformations [5,6] of the crystallographic axes within Ia‾3d, R‾3c, R‾3, Fddd, C2/c, and I‾1 s.g.’s, are also presented.; Table S6. Calculated Al sof’s (in %) and selected Si–O, Y–O, and Ca–O distances (in Å) for the studied space groups with constraints.; Table S7. Selected distances (in Å) and angles (in °) for the orthorhombic Fddd space group (withouta and withb constraints).; Table S8. Selected distances among the studied cation sites (in Å) for the orthorhombic Fddd space group (withouta and withb constraints).; Figure S1. Final Rietveld plot for the Ia‾3d space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite.; Figure S2. Final Rietveld plot for the R‾3c space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars: upper row: garnet; lower row: chlorite; Figure S3. Final Rietveld plot for the Fddd space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row-garnet; lower row-chlorite; Figure S4. Final Rietveld plot for the C2/c space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S5. Final Rietveld plot for the I‾1 space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S6. Final Rietveld plot for the R‾3 space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S7. Final Rietveld plot for the I41/a space group without constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S8. Final Rietveld plot for the Ia‾3d space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S9. Final Rietveld plot for the R‾3c space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S10. Final Rietveld plot for the Fddd space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S11. Final Rietveld plot for the C2/c space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S12. Final Rietveld plot for the I‾1 space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S13. Final Rietveld plot for the R‾3 space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite; Figure S14. Final Rietveld plot for the I41/a space group with constraints. Observed intensities (Yobs) were presented with red color, calculated intensities (Ycalc) were presented with black color, and differences between observed and calculated intensities (Yobs-Ycalc) were presented with blue color. Reflection (Bragg) positions were presented with green vertical bars; upper row: garnet; lower row: chlorite.