Information card for entry 2105477

Structure parameters

• Formula: I3 Nb10 Se40
• Calculated formula: I3 Nb10 Se40
• SMILES: [Nb]123[Se]4[Se]1[Nb]4156([Se]2[Se]31)([Se]1[Se]52)[Se]3[Se]6[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se]1[Se]52)[Se]3[Se]4[Nb]12345([Se][Se]5)[Se][Se]4.[I-].[I-].[I-]
• Title of publication: Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe~4~)~10/3~I
• Authors of publication: Zubko, Maciej; Kusz, Joachim; Prodan, Albert; Šturm, Sašo; van Midden, Herman J. P.; Bennett, J. Craig; Dubin, Grzegorz; Zupanič, Erik; Böhm, Horst
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 229 - 237
• a: 9.4415 ± 0.0006 Å
• b: 9.4235 ± 0.0007 Å
• c: 31.883 ± 0.003 Å
• α: 90°
• β: 92.352 ± 0.008°
• γ: 90°
• Cell volume: 2834.3 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No