Information card for entry 1576153

Structure parameters

• Formula: C1.226 H5.966 Br3 N2 Pb0.429 Sn0.474
• Calculated formula: C0.84 Br3 N1.776 Pb0.4292 Sn0.4742
• Title of publication: Tuning Optical Properties and Local Lone–Pair Off-Centering in "Hollow" FA1-x{en}xPbη-ySnyBr3 Perovskites
• Authors of publication: Balvanz, Adam; Pournara, Anastasia; Reynolds, Robert P.; Meza, Patricia E.; Malliakas, Christos D.; Fletcher, Jared D.; Seshadri, Ram; Dravid, Vinayak; Kanatzidis, Mercouri G.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 6.0236 ± 0.0007 Å
• b: 6.0236 ± 0.0007 Å
• c: 6.0236 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 218.56 ± 0.04 ų
• Cell temperature: 296.52 ± 0.1 K
• Ambient diffraction temperature: 296.52 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for significantly intense reflections: 1.71
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No