Information card for entry 4128550

Structure parameters

• Formula: Ba2 P6 Si3
• Calculated formula: Ba2 P6 Si3
• Title of publication: Ba₂Si₃P₆: 1D Nonlinear Optical Material with Thermal Barrier Chains.
• Authors of publication: Mark, Justin; Wang, Jian; Wu, Kui; Lo, Jeane Gladys; Lee, Shannon; Kovnir, Kirill
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11976 - 11983
• a: 9.6272 ± 0.0004 Å
• b: 9.1437 ± 0.0004 Å
• c: 11.9261 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0185
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No