Information card for entry 7718309

Structure parameters

• Formula: I Pr3 S6.78 Se1.22 Si2
• Calculated formula: I Pr3 S6.7784 Se1.2216 Si2
• Title of publication: Synthesis of a series of rare-earth-based multi-anion chalcogenide iodides RE3Si2SexS8−xI (RE = La, Ce, Pr, and Nd) using the flux-assisted boron–chalcogen mixture method
• Authors of publication: Panigrahi, Gopabandhu; Kashem, Habiba Binte; Morrison, Gregory; zur Loye, Hans-Conrad
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 6252 - 6260
• a: 15.9823 ± 0.0004 Å
• b: 7.8496 ± 0.0001 Å
• c: 10.8814 ± 0.0002 Å
• α: 90°
• β: 97.698 ± 0.001°
• γ: 90°
• Cell volume: 1352.82 ± 0.05 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0083
• Residual factor for significantly intense reflections: 0.0081
• Weighted residual factors for significantly intense reflections: 0.0191
• Weighted residual factors for all reflections included in the refinement: 0.0191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No