Information card for entry 7232127

Structure parameters

• Formula: O5 P Rb0.94 Ta0.06 Ti0.94
• Calculated formula: O5 P Rb0.9375 Ta0.0625 Ti0.9375
• Title of publication: Single crystal structure and optical properties of nonlinear optical crystal Rb0.94Ti0.94Ta0.06OPO4
• Authors of publication: Li, Ziqing; Zhu, Pengfei; Chen, Yang; Ji, Nianjing; Liu, Jian; Duan, Xiulan; Jiang, Huaidong
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 1570
• a: 12.9604 ± 0.0018 Å
• b: 6.4988 ± 0.0009 Å
• c: 10.5705 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 890.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No