Information card for entry 1568976

Structure parameters

• Common name: Rb3K6Li2Mn4Ga12S27Cl1
• Formula: Cl Ga12 K6 Li2 Mn4 Rb3 S27
• Calculated formula: Cl Ga12 K6 Li2.0001 Mn3.9999 Rb3 S27
• Title of publication: Breaking the bottleneck of simultaneously wide band gap and large nonlinear optical coefficient by a "pore reconstruction" strategy in a salt-inclusion chalcogenide.
• Authors of publication: Pei, Shao-Min; Liu, Bin-Wen; Chen, Wen-Fa; Jiang, Xiao-Ming; Guo, Guo-Cong
• Journal of publication: Materials horizons
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 2921 - 2926
• a: 22.0822 ± 0.0004 Å
• b: 22.0822 ± 0.0004 Å
• c: 6.1544 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2598.97 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No