Information card for entry 1547353

Structure parameters

• Formula: C Ca O3
• Calculated formula: C Ca O3
• SMILES: [Ca+2].O=C([O-])[O-]
• Title of publication: Structural evolution of calcite at high temperatures: Phase V unveiled
• Authors of publication: Nobuo Ishizawa; Hayato Setoguchi; Kazumichi Yanagisawa
• Journal of publication: Scientific Reports
• Year of publication: 2013
• Journal volume: 3
• Pages of publication: 2832
• a: 4.9763 ± 0.0001 Å
• b: 4.9763 ± 0.0001 Å
• c: 17.3134 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 371.301 ± 0.015 ų
• Cell temperature: 787 K
• Ambient diffraction temperature: 787 K
• Number of distinct elements: 3
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections included in the refinement: 0.0344
• Goodness-of-fit parameter for significantly intense reflections: 2.68
• Goodness-of-fit parameter for all reflections included in the refinement: 2.67
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No