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. 2018 Mar 19;8(20):10939–10947. doi: 10.1039/c8ra00626a

Rietveld refinement of powder XRD data of undoped and Co-doped TiO2 (T1: undoped TiO2, T3: 3% Co-TiO2, T4: 5% Co-TiO2, T5: 7% Co-TiO2).

Sample Lattice parameters Cell volume Positions Agreement factors
a (Å) b (Å) c (Å) α β γ x y z B_iso Occ R p R wp χ 2
T1 3.7925 3.7925 9.4860 90 90 90 136.44 0.00 0.75 0.125 4.18 1.00 2.90 3.80 1.55
Ti
O 0.00 0.25 0.0891 −9.47 1.00
T3 3.7924 3.7924 9.4925 90 90 90 136.53 0.00 0.75 0.125 6.00 0.97 2.08 2.67 1.07
Ti
O 0.00 0.25 0.0872 −3.47 1.0
Co 0.00 0.75 0.125 6.00 0.03
T4 3.7958 3.7958 9.4960 90 90 90 136.82 0.00 0.75 0.125 0.21 0.95 2.19 2.75 1.09
Ti
O 0.00 0.25 0.1070 0.76 1.00
Co 0.00 0.75 0.125 0.21 0.05
T5 3.7991 3.7991 9.4830 90 90 90 136.87 0.00 0.75 0.125 5.85 0.9 1.92 2.41 1.08
Ti
O 0.00 0.25 0.0879 −5.44 1.00
Co 0.00 0.75 0.125 5.85 0.1