File 1 : H:\instruments-archive\XRD-current\Austin\MCTeCO\ML_Barksdale_20230921_2_AMF-NaCTeCO_T24+Si_dessicator_2hr.raw Range Number : 1 R-Values Rexp : 1.14 Rwp : 1.53 Rp : 1.20 GOF : 1.34 Rexp`: 7.68 Rwp`: 10.31 Rp` : 15.20 DW : 1.24 Quantitative Analysis - Rietveld Phase 1 : Structure 82.9(3) % Phase 2 : Structure 17.1(3) % Background Chebychev polynomial, Coefficient 0 7217(3) 1 -3329(5) 2 528(5) 3 318(5) 4 53(4) 5 -441(4) 6 403(4) 7 -179(4) 8 -15(4) Instrument Primary radius (mm) 200.5 Secondary radius (mm) 200.5 Linear PSD 2Th angular range (°) 3 FDS angle (°) 0.6 Corrections Specimen displacement 0.081(4) LP Factor 0 Miscellaneous Convolution Steps 3 Start X 12 Finish X 60 Structure 1 Phase name Structure R-Bragg 0.404 Spacegroup C2/c Scale 0.0001255(19) Cell Mass 2486(3) Cell Volume (Å^3) 757.60(3) Wt% - Rietveld 82.9(3) Double-Voigt|Approach Cry size Lorentzian 117.6(10) k: 1 LVol-IB (nm) 74.9(6) k: 0.89 LVol-FWHM (nm) 104.7(9) Strain Strain G 0.077(5) e0 0.000167(12) Crystal Linear Absorption Coeff. (1/cm) 1225.17(7) Crystal Density (g/cm^3) 5.448(6) Preferred Orientation Spherical Harmonics Order 4 y00 1 y20 -0.270(19) y22m -0.71(3) y22p 0.060(6) y40 0.067(13) y42m 0.132(14) y42p 0.023(6) y44m -0.098(9) y44p -0.405(18) Lattice parameters a (Å) 12.6760(2) b (Å) 5.20639(10) c (Å) 11.6232(2) beta (°) 99.0171(17) Site Np x y z Atom Occ Beq Co1 8 0.2710(4) -0.6914(13) 0.1481(5) Co 0.961(8) 1.1(2) Te1 4 0.50000 0.6549(6) 0.25000 Te 1.000(6) 1.10(17) Te2 8 0.3634(2) 0.3088(4) 0.4449(3) Te 1.000(7) 1.21(13) O1 8 0.4172(14) 0.452(4) 0.1515(18) O 0.989(19) 1.3(7) O2 8 0.3847(15) 0.615(4) 0.356(2) O 1.00(2) 2.0(8) O3 8 0.3007(14) 0.139(5) 0.3148(18) O 0.93(2) 1.9(7) O4 8 0.2474(17) 0.460(4) 0.4644(18) O 1.00(2) 1.7(7) Structure 2 Phase name Structure R-Bragg 1.145 Spacegroup Fd-3m Scale 0.001351(15) Cell Mass 224.684 Cell Volume (Å^3) 160.14989 Wt% - Rietveld 17.1(3) Double-Voigt|Approach Cry size Lorentzian 400(30) k: 1 LVol-IB (nm) 260(30) k: 0.89 LVol-FWHM (nm) 360(50) Crystal Linear Absorption Coeff. (1/cm) 148.024 Crystal Density (g/cm^3) 2.330 Preferred Orientation Spherical Harmonics Order 4 k00 1 k41 -0.68(3) Lattice parameters a (Å) 5.4305300 Site Np x y z Atom Occ Beq Si1 8 0.00000 0.00000 0.00000 Si 1 0.54