Information card for entry 1551106

Structure parameters

• Formula: D K3 O8 S2
• Calculated formula: D K3 O8 S2
• SMILES: [O-]S(=O)(=O)O[2H].[O-]S(=O)(=O)[O-].[K+].[K+].[K+]
• Title of publication: Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2 : Infinite square-wells and quantum phase transition
• Authors of publication: Francois Fillaux; Alain Cousson
• Journal of publication: Journal of Chemical Physics
• Year of publication: 2012
• Journal volume: 137
• Pages of publication: 074504
• a: 9.7776 ± 0.001 Å
• b: 5.681 ± 0.001 Å
• c: 14.7008 ± 0.001 Å
• α: 90°
• β: 103.051 ± 0.01°
• γ: 90°
• Cell volume: 795.49 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: A 1 2/a 1
• Hall space group symbol: -A 2ya
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for all reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.02
• Weighted residual factors for all reflections included in the refinement: 0.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0636
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No