Information card for entry 2107533

Structure parameters

• Formula: O3 Pb Ti
• Calculated formula: O3 Pb Ti
• Title of publication: High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO~3~ phases
• Authors of publication: Yoshiasa, Akira; Nakatani, Tomotaka; Nakatsuka, Akihiko; Okube, Maki; Sugiyama, Kazumasa; Mashimo, Tsutomu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 381 - 388
• a: 3.9702 ± 0.0009 Å
• b: 3.9702 ± 0.0009 Å
• c: 3.9702 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 62.58 ± 0.02 ų
• Cell temperature: 873 K
• Ambient diffraction temperature: 873 K
• Number of distinct elements: 3
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5235
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes