Information card for entry 4518923

Structure parameters

• Formula: Hg3 P2 S8
• Calculated formula: Hg3 P2 S8
• Title of publication: Highly Distorted [HgS₄] Motif-Driven Structural Symmetry Degradation and Strengthened Second-Harmonic Generation Response in the Defect Diamond-Like Chalcogenide Hg₃P₂S₈.
• Authors of publication: Xing, Wenhao; Liang, Fei; Tang, Chunlan; Uykur, Ece; Lin, Zheshuai; Yao, Jiyong; Yin, Wenlong; Kang, Bin
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• a: 16.3786 ± 0.0008 Å
• b: 8.1613 ± 0.0004 Å
• c: 9.2723 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.43 ± 0.11 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No