Information card for entry 7130259

Structure parameters

• Chemical name: Neodymium Orthothioborate
• Formula: B Nd S3
• Calculated formula: B Nd S3
• Title of publication: Lanthanide Thioborates, an Emerging Class of Nonlinear Optical Materials, Efficiently Synthesized Using the Boron-Chalcogen Mixture Method
• Authors of publication: Breton, Logan S.; Morrison, Gregory; Lacroix, Matthew; Halasyamani, P. Shiv; Zur Loye, Hans-Conrad
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.4818 ± 0.0002 Å
• b: 6.0037 ± 0.0001 Å
• c: 8.853 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 397.663 ± 0.015 ų
• Cell temperature: 300.33 K
• Ambient diffraction temperature: 300.33 K
• Number of distinct elements: 3
• 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: 0.0081
• Residual factor for significantly intense reflections: 0.008
• Weighted residual factors for significantly intense reflections: 0.0178
• Weighted residual factors for all reflections included in the refinement: 0.0178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No