Information card for entry 4121091

Structure parameters

• Common name: Lithium calcium diazenide
• Chemical name: Lithium pernitride
• Formula: Ca3 Li2 N6
• Calculated formula: Ca3 Li2 N6
• SMILES: [N-]=[N-].[N-]=[N-].[Ca+2].[N-]=[N-].[Ca+2].[Li+].[Li+].[Ca+2]
• Title of publication: High-Pressure Synthesis and Characterization of Li2Ca3[N2]3 - An Uncommon Metallic Diazenide with [N2]2- Ions
• Authors of publication: Sebastian B. Schneider; Markus Seibald; Volker L. Deringer; Ralf P. Stoffel; Rainer Frankovsky; Gina M. Friederichs; Henryk Laqua; Viola Duppel; Gunnar Jeschke; Richard Dronskowski; Wolfgang Schnick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16668 - 16679
• a: 4.77472 ± 0.00007 Å
• b: 13.9792 ± 0.0004 Å
• c: 8.0718 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 538.77 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 51
• Hermann-Mauguin space group symbol: P m m a
• Hall space group symbol: -P 2a 2a
• Residual factor for all reflections: 0.03787
• Goodness-of-fit parameter for all reflections: 1.644
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No