Information card for entry 7047864

Structure parameters

• Formula: Al2 Ba2 Na2 S6
• Calculated formula: Al2 Ba2 Na2 S6
• SMILES: [S-][Al]1([S-])S[Al](S1)([S-])[S-].[Ba+2].[Na+].[Na+].[Ba+2]
• Title of publication: NaBaM^IIIQ₃ (M^III = Al, Ga; Q = S, Se): first quaternary chalcogenides with isolated edge-sharing (MQ₆)^6- dimers.
• Authors of publication: Abudurusuli, Ailijiang; Wu, Kui; Rouzhahong, Yilimiranmu; Yang, Zhihua; Pan, Shilie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 16044 - 16047
• a: 19.595 ± 0.002 Å
• b: 8.8375 ± 0.001 Å
• c: 6.8748 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No