Information card for entry 2206573

Structure parameters

• Common name: Polyhalite
• Chemical name: Dipotassium Dicalcium Magnesium Tetrakis[sulfate(VI)] Dihydrate
• Formula: Ca2 H4 K2 Mg O18 S4
• Calculated formula: Ca2 H4 K2 Mg O18 S4
• SMILES: [K+].O=S(=O)([O-])[O-].O.O.[Mg+2].O=S(=O)([O-])[O-].[K+].[Ca+2].O=S(=O)([O-])[O-].[Ca+2].[O-]S(=O)(=O)[O-]
• Title of publication: Reinvestigation of the crystal structure of polyhalite, K~2~Ca~2~Mg(SO~4~)~4~.2H~2~O
• Authors of publication: Bindi, Luca
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: i135 - i136
• a: 6.975 ± 0.003 Å
• b: 6.984 ± 0.003 Å
• c: 8.899 ± 0.003 Å
• α: 104.01 ± 0.03°
• β: 101.19 ± 0.03°
• γ: 114.1 ± 0.06°
• Cell volume: 362.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No