Information card for entry 4306749

Structure parameters

• Common name: Calcium nitridogermanat nitride
• Chemical name: Heptastrontium germanium hexanitride
• Formula: Ca7 Ge N6
• Calculated formula: Ca7 Ge N6
• SMILES: [N-2][Ge]([N-2])([N-2])[N-2].[Ca+2].[N-3].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[N-3].[Ca+2].[Ca+2]
• Title of publication: Nitridogermanate Nitrides Sr7[GeN4]N2 and Ca7[GeN4]N2: Synthesis Employing Sodium Melts, Crystal Structure, and Density-Functional Theory Calculations
• Authors of publication: Sebastian C. Junggeburth; Oliver Oeckler; Dirk Johrendt; Wolfgang Schnick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 12018 - 12023
• a: 10.826 ± 0.002 Å
• b: 6.194 ± 0.0012 Å
• c: 13.121 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 879.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.0135
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No