File 1 : H:\instruments-archive\XRD-current\Austin\MCTeCO\ML_Barksdale_20240403_6_AMF-CsCTeCO_T5_dried+Si_std_2hr_last_check.raw Range Number : 1 R-Values Rexp : 1.15 Rwp : 1.73 Rp : 1.26 GOF : 1.50 Rexp`: 10.01 Rwp`: 15.01 Rp` : 21.89 DW : 1.09 Quantitative Analysis - Rietveld Phase 1 : Structure 70.2(6) % Phase 2 : Structure 29.8(6) % Background Chebychev polynomial, Coefficient 0 7188(4) 1 -3970(6) 2 428(5) 3 571(5) 4 -14(5) 5 -553(5) 6 463(5) 7 -134(4) 8 -103(4) 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) 0.05(3) Corrections Specimen displacement 0.1344(19) LP Factor 0 Miscellaneous Convolution Steps 3 Start X 12 Finish X 60 Structure 1 Phase name Structure R-Bragg 0.482 Spacegroup C2/c Scale 0.000094(2) Cell Mass 2458(4) Cell Volume (Å^3) 757.68(6) Wt% - Rietveld 70.2(6) Double-Voigt|Approach Cry size Lorentzian 98(3) k: 1 LVol-IB (nm) 63(4) k: 0.89 LVol-FWHM (nm) 88(5) Strain Strain L 0.029(11) e0 0.00006(17) Crystal Linear Absorption Coeff. (1/cm) 1218.33(11) Crystal Density (g/cm^3) 5.387(10) Preferred Orientation Spherical Harmonics Order 4 y00 1 y20 -0.31(3) y22m -0.94(5) y22p 0.139(9) y40 -0.02(2) y42m 0.00(3) y42p 0.047(8) y44m -0.118(13) y44p -0.51(3) Lattice parameters a (Å) 12.6763(6) b (Å) 5.2069(2) c (Å) 11.6225(5) beta (°) 99.002(4) Site Np x y z Atom Occ Beq Co1 8 0.2735(9) 0.318(3) 0.1433(9) Co 0.958(14) 1.7(4) Te1 4 0.50000 0.6512(12) 0.25000 Te 1.000(11) 1.5(3) Te2 8 0.3608(4) 0.3084(8) 0.4437(5) Te 0.991(13) 2.0(2) O1 8 0.400(2) 0.462(8) 0.147(4) O 0.89(4) 1.9(16) O2 8 0.369(3) 0.613(7) 0.351(4) O 1.00(5) 1.5(14) O3 8 0.289(3) 0.147(9) 0.333(3) O 0.92(5) 2.0(14) O4 8 0.249(3) 0.463(8) 0.476(4) O 0.98(3) 2.0(14) Structure 2 Phase name Structure R-Bragg 0.281 Spacegroup Fd-3m Scale 0.00208(2) Cell Mass 224.684 Cell Volume (Å^3) 160.14989 Wt% - Rietveld 29.8(6) Double-Voigt|Approach Cry size Lorentzian 1500(300) k: 1 LVol-IB (nm) 1000(300) k: 0.89 LVol-FWHM (nm) 1300(600) Crystal Linear Absorption Coeff. (1/cm) 148.024 Crystal Density (g/cm^3) 2.330 Preferred Orientation Spherical Harmonics Order 6 k00 1 k41 -0.14(2) k61 0.224(7) 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