Information card for entry 2109100

Structure parameters

• Formula: H5 Nd O8 Se2
• Calculated formula: H5 Nd O8 Se2
• Title of publication: Polytypism of Ln(SeO₃)(HSeO₃)·2H₂O compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO₃)(HSeO₃)·2H₂O, DFT calculations and order/disorder description.
• Authors of publication: Murtazoev, Alisher F.; Berdonosov, Peter S.; Aksenov, Sergey M.; Kuznetsov, Alexey N.; Dolgikh, Valery A.; Nelyubina, Yulia V.; Merlino, Stefano
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 176 - 183
• a: 7.0815 ± 0.0002 Å
• b: 6.6996 ± 0.0002 Å
• c: 16.7734 ± 0.0005 Å
• α: 90°
• β: 101.256 ± 0.0013°
• γ: 90°
• Cell volume: 780.48 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for significantly intense reflections: 1.52
• Goodness-of-fit parameter for all reflections included in the refinement: 1.55
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes