Information card for entry 4000012

Structure parameters

• Formula: Nd3.67 O3 Se6 Ti2
• Calculated formula: Nd3.713 O3 Se6 Ti2
• Title of publication: Synthesis and Characterization of Three New Rare-Earth Titanium Oxyselenides: Ln~3.67~Ti~2~O~3~Se~6~ (Ln = Ce, Nd, Sm)
• Authors of publication: Tougait, Olivier; Ibers, James A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2653 - 2658
• a: 28.121 ± 0.006 Å
• b: 3.8232 ± 0.0008 Å
• c: 11.179 ± 0.002 Å
• α: 90°
• β: 90.15 ± 0.03°
• γ: 90°
• Cell volume: 1201.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No