Information card for entry 2300742

Structure parameters

• Formula: C4 Ca2.818824 K2 Mg0.181176 O12
• Calculated formula: C4.001 Ca2.82 K2 Mg0.18 O12.005
• Title of publication: Coupling between cation and anion disorder in β-K2Ca3(CO3)4
• Authors of publication: Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F.; Arefiev, Anton V.; Litasov, Konstantin D.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2024
• Journal volume: 57
• Journal issue: 3
• a: 7.5404 ± 0.0003 Å
• b: 16.0962 ± 0.0006 Å
• c: 8.7321 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1059.83 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for significantly intense reflections: 1.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9603
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No