Information card for entry 1504403

Structure parameters

• Formula: B H4 Li
• Calculated formula: B H4 Li
• SMILES: [BH4-].[Li+]
• Title of publication: Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision
• Authors of publication: Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 28
• Pages of publication: 10579
• a: 4.3228 ± 0.001 Å
• b: 4.3228 ± 0.001 Å
• c: 7.0368 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 113.88 ± 0.04 ų
• Cell temperature: 535 ± 2 K
• Ambient diffraction temperature: 535 ± 2 K
• Number of distinct elements: 3
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71118 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No