Information card for entry 1557766

Structure parameters

• Chemical name: zinc hexathiocyanatobismuthate
• Formula: C12 Bi2 N12 S12 Zn3
• Calculated formula: C12 Bi2 N12 S12 Zn3
• Title of publication: The structures of ordered defects in thiocyanate analogues of Prussian Blue
• Authors of publication: Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.; Astle, Maxwell A.; Grey, Clare P.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 4430 - 4438
• a: 17.7331 ± 0.0006 Å
• b: 13.6501 ± 0.0004 Å
• c: 16.4375 ± 0.0004 Å
• α: 90°
• β: 114.397 ± 0.0012°
• γ: 90°
• Cell volume: 3623.55 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No