Information card for entry 4123229

Structure parameters

• Common name: AlPO4-54.xH2O
• Formula: Al18 O111 P18
• Calculated formula: Al18 O108 P18
• Title of publication: Mechanism of H2O Insertion and Chemical Bond Formation in AlPO4-54·xH2O at High Pressure.
• Authors of publication: Alabarse, Frederico G.; Rouquette, Jérôme; Coasne, Benoît; Haidoux, Abel; Paulmann, Carsten; Cambon, Olivier; Haines, Julien
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 584 - 587
• a: 18.822 ± 0.002 Å
• b: 18.822 ± 0.002 Å
• c: 7.9759 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2447 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 700000 kPa
• Ambient diffracton pressure: 700000 kPa
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No