Information card for entry 7047866

Structure parameters

• Formula: Ba2 Ga2 Na2 Se6
• Calculated formula: Ba2 Ga2 Na2 Se6
• SMILES: [Ba+2].[Na+].[Ga]1([Se-])([Se-])[Se][Ga]([Se]1)([Se-])[Se-].[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: 20.461 ± 0.013 Å
• b: 9.177 ± 0.006 Å
• c: 7.177 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.6 ± 1.4 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: 0.0408
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No