Information card for entry 3000253

Structure parameters

• Formula: Ca3 D3.23 Si3
• Calculated formula: Ca3 D3.228 Si3
• Title of publication: Covalent Si‒H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
• Authors of publication: Auer, Henry; Yang, Fangshun; Playford, Helen Y.; Hansen, Thomas C.; Franz, Alexandra; Kohlmann, Holger
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 106
• a: 14.579 ± 0.004 Å
• b: 3.8119 ± 0.0004 Å
• c: 11.209 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 622.9 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor R(I) for significantly intense reflections: 1.48
• Goodness-of-fit parameter for all reflections: 1.33
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.7982 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No