Information card for entry 7129136

Structure parameters

• Formula: Ba2 F4 Fe I3 O9
• Calculated formula: Ba2 F4 Fe I3 O9
• Title of publication: Ba₂[FeF₄(IO₃)₂]IO₃: a promising nonlinear optical material achieved by chemical-tailoring-induced structure evolution.
• Authors of publication: Huang, Qian-Ming; Hu, Chun-Li; Yang, Bing-Ping; Fang, Zhi; Huang, Yu; Mao, Jiang-Gao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 87
• Pages of publication: 11525 - 11528
• a: 13.7239 ± 0.0008 Å
• b: 11.4384 ± 0.0008 Å
• c: 7.4518 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1169.78 ± 0.14 ų
• Cell temperature: 99.98 ± 0.15 K
• Ambient diffraction temperature: 99.98 ± 0.15 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: 0.0409
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No