Information card for entry 2108142

Structure parameters

• Common name: pyrope
• Formula: Al2 Mg3 O12 Si3
• Calculated formula: Al2 Mg3 O12 Si3
• Title of publication: Anharmonic motions <i>versus</i> dynamic disorder at the Mg ion from the charge densities in pyrope (Mg~3~Al~2~Si~3~O~12~) crystals at 30K: six of one, half a dozen of the other
• Authors of publication: Destro, Riccardo; Ruffo, Riccardo; Roversi, Pietro; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 722 - 736
• a: 11.4405 ± 0.0003 Å
• b: 11.4405 ± 0.0003 Å
• c: 11.4405 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1497.39 ± 0.07 ų
• Cell temperature: 30 ± 0.3 K
• Ambient diffraction temperature: 30 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.0084
• Residual factor for significantly intense reflections: 0.0084
• Weighted residual factors for significantly intense reflections: 0.0081
• Weighted residual factors for all reflections included in the refinement: 0.0081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7596
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No