X射线衍射福建要点.ppt

晶胞参数-Cu-hem 含Cu赤铁矿的晶胞参数改变与Cu掺杂量呈明显的线性相关，R^2分别为0.9583、0.8070、0.9299。 Cr掺杂量与a的关系 晶胞参数-Ni-hem 含Ni赤铁矿的晶胞参数改变与Ni掺杂量呈明显的线性相关，R^2分别为0.9970、0.9619、0.9910。 晶胞参数-Pb-hem Pb掺杂赤铁矿的晶胞参数改变与Pb掺杂量没有明显的线性关系 晶胞参数Zn-hem Zn掺杂赤铁矿的晶胞参数c、V的改变与Zn掺杂量呈明显的线性相关，R^2分别为0.8793、0.9909。 * * * * * * Sample Tod Tod-Co5% Rwp (weighted pattern R-factor, %) 6.78 6.54 RBragg (Bragg R-factor, %) 1.18 1.69 Space group P2/m P2/m Cell Mass 1165.221 1339.523 Cell Volume (?3) 265.16367 265.75362 Crystallite size (nm) 63.1 71.9 Crystal Linear Absorption Coeff. (1/cm) 587.072 765.702 Crystal Density (g/cm3) 7.185 8.079 Lattice parameters a (?) 9.6761425 a (?) 9.6808665 b (?) 2.8634648 b (?) 2.8617342 c (?) 9.5868753 c (?) 9.6213406 β(°) 94.00834 β(°) 94.16377 Rietveld refinement parameters for Tod and Tod-Co5% Atom Site x y z g Mn1 1e 1/2 1/2 0 1 Mn2 2m 0.7634 0 0.0011 0.95 Mn3 1c 0 0 1/2 1 Mn4 2n 0.9849 1/2 0.7636 0.95 Co1 2m = x(Mn2) = y(Mn2) = z(Mn2) 0.05 Co2 2n = x(Mn4) = y(Mn4) = z(Mn4) 0.05 O1 2n 0.1513 1/2 0.0851 1 O2 2m 0.3948 0 0.1064 1 O3 2n 0.6189 1/2 0.1266 1 O4 2m 0.9311 0 0.1352 1 O5 2n 0.9294 1/2 0.4282 1 O6 2m 0.8591 0 0.6653 1 H2O (1) 2m 0.4597 0 0.3538 0.904 H2O (2) 2n 0.7148 1/2 0.3529 0.673 H2O (3) 2n 0.5983 1/2 0.6495 0.547 Mg 1h 1/2 1/2 1/2 0.391 Atomic coordinates, occupancies (g) and isotropic displacement factors (U) for Tod-Co5% Sample Atom Site x y z g Tod-Co5% (120 oC) Co1 2m 07549 0 0.0017 0.05 Co2 2n 0.9931 1/2 0.7525 0.05 Tod-Co10% (120 oC) Co1 2m 0.7618 0 0.0019 0.10 Co2 2n 0.9857 1/2 0.7531 0.10 Tod-Co15% (120 oC) Co1 2m 0.7861 0 0.0018 0.15 Co2 2n 0.9927 1/2 0.7459 0.15 Tod-Co20% (120 oC) Co1 2m 0.7362 0 0.0014 0.20 Co2 2n 0.9524 1/2 0.7855 0.20 Atomic coordinates, occupancies (g) for cobalt in various cobalt-doped todorokites. Bond distances (?) Tod (120 oC) Tod-Co10% (120 oC) Tod-Co20% (120 oC) Mn1―O2(×4) 1.906 1.906 1.916 Mn1―O3(×2) 1.835 1.824 1.802 Mn1―O (mean) 1.882 1.879 1.878 Mn2―O1(×2) Co1―O1(×2) 1.879 1.880 1.889 Mn2―O2 Co1―