Information card for entry 1576140

Structure parameters

• Formula: C1.356 H6.78 Br3 N2 Pb0.422 Sn0.4
• Calculated formula: C0.6442 Br3 N1.275 Pb0.4225 Sn0.3995
• 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: 6.0315 ± 0.001 Å
• b: 6.0315 ± 0.001 Å
• c: 6.0315 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 219.42 ± 0.06 ų
• Cell temperature: 296.25 ± 0.1 K
• Ambient diffraction temperature: 296.25 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: 0.0983
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for significantly intense reflections: 2.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No