File 1 : H:\instruments-archive\XRD-current\Austin\MCTeCO\ML_McNulty_20240116_2_AMF-NCTeCO_T26_dried+Si_std_2hr_last_check.raw Range Number : 1 R-Values Rexp : 1.09 Rwp : 1.97 Rp : 1.39 GOF : 1.80 Rexp`: 6.15 Rwp`: 11.06 Rp` : 14.30 DW : 0.83 Quantitative Analysis - Rietveld Phase 1 : Structure 0(3000000) % Phase 2 : Structure 0(3000000) % Background Chebychev polynomial, Coefficient 0 7717(4) 1 -3557(7) 2 571(7) 3 206(6) 4 146(6) 5 -466(6) 6 323(6) 7 -59(5) 8 -97(5) Instrument Primary radius (mm) 200.5 Secondary radius (mm) 200.5 Linear PSD 2Th angular range (°) 3 FDS angle (°) 0.6 Additional convolutions Lorentzian, Tan(Th) 0.04(4) Corrections Specimen displacement 0.116(2) LP Factor 0 Miscellaneous Convolution Steps 3 Start X 12 Finish X 60 Structure 1 Phase name Structure R-Bragg 0.613 Spacegroup C2/c Scale 0.000192(3) Cell Mass 2459(3) Cell Volume (Å^3) 758.12(4) Wt% - Rietveld 0(3000000) Double-Voigt|Approach Cry size Lorentzian 90(2) k: 1 LVol-IB (nm) 58(2) k: 0.89 LVol-FWHM (nm) 80(3) Strain Strain L 0.030(8) e0 0.00007(12) Crystal Linear Absorption Coeff. (1/cm) 1219.72(8) Crystal Density (g/cm^3) 5.387(7) Preferred Orientation Spherical Harmonics Order 4 y00 1 y20 -0.33(2) y22m -0.98(3) y22p 0.124(6) y40 -0.061(14) y42m -0.022(17) y42p 0.064(5) y44m -0.094(8) y44p -0.538(18) Lattice parameters a (Å) 12.6773(4) b (Å) 5.20832(16) c (Å) 11.6248(4) beta (°) 98.995(3) Site Np x y z Atom Occ Beq Co1 8 0.2722(6) -0.6839(17) 0.1477(6) Co 0.966(10) 1.5(3) Te1 4 0.50000 0.6528(8) 0.25000 Te 1.000(7) 1.2(2) Te2 8 0.3617(3) 0.3088(5) 0.4435(4) Te 0.990(8) 1.71(16) O1 8 0.4176(19) 0.461(5) 0.154(2) O 0.88(2) 2.0(10) O2 8 0.373(2) 1.609(5) 0.354(3) O 1.00(3) 1.6(9) O3 8 0.2936(18) -0.849(6) 0.323(2) O 0.93(3) 1.2(9) O4 8 0.254(2) 0.437(5) 0.470(2) O 0.96(3) 2.0(10) Structure 2 Phase name Structure R-Bragg 0.261 Spacegroup Fd-3m Scale 0(400) Cell Mass 224.684 Cell Volume (Å^3) 160.14989 Wt% - Rietveld 0(3000000) Double-Voigt|Approach Cry size Lorentzian 2400(700) k: 1 LVol-IB (nm) 1500(800) k: 0.89 LVol-FWHM (nm) 2100(1600) Crystal Linear Absorption Coeff. (1/cm) 148.024 Crystal Density (g/cm^3) 2.330 Preferred Orientation Spherical Harmonics Order 6 k00 1 k41 0(200000) k61 0(50000) Lattice parameters a (Å) 5.4305300 Site Np x y z Atom Occ Beq Si1 8 0.00000 0.00000 0.00000 Si 1 1(1100000)