Information card for entry 4000671

Structure parameters

• Formula: Ba3 Er2 P4 S16
• Calculated formula: Ba3 Er2 P4 S16
• Title of publication: Synthesis, Crystal Structure, and Vibrational and Optical Spectroscopy of the First Quaternary Alkaline-Earth Rare Earth Thiophosphates Ba3Ln2[P4S16] (Ln = Gd-Er)
• Authors of publication: Yvonne Klawitter; Wolfgang Bensch; Claudia Wickleder
• Journal of publication: Chem. Mater.
• Year of publication: 2006
• Journal volume: 18
• Pages of publication: 187 - 197
• a: 19.078 ± 0.003 Å
• b: 10.2413 ± 0.0019 Å
• c: 12.5682 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No