Information card for entry 4301626

Structure parameters

• Formula: I39 O120 Pb9 Pr9
• Calculated formula: I39 O120 Pb8.667 Pr9
• Title of publication: Ln3Pb3(IO3)13(μ3-O) (Ln = La-Nd): New Types of Second-Order Nonlinear Optical Materials Containing Two Types of Lone Pair Cations
• Authors of publication: Ting Hu; Li Qin; Fang Kong; Yong Zhou; Jiang-Gao Mao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2193 - 2199
• a: 22.122 ± 0.004 Å
• b: 22.122 ± 0.004 Å
• c: 13.543 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5739.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No