Information card for entry 1516515

Structure parameters

• Common name: lithium lanthanum(III) hexacyanidoferrate(II) tetrahydrate
• Chemical name: lithium lanthanum(III) hexacyanidoferrate(II) tetrahydrate
• Formula: C6 H8 Fe La Li N6 O4
• Calculated formula: C6 Fe La Li N6 O4
• Title of publication: Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
• Authors of publication: Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3409
• a: 7.2338 ± 0.0005 Å
• b: 7.2338 ± 0.0005 Å
• c: 14.2923 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 647.69 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No