Information card for entry 3500045

Structure parameters

• Formula: F6 K2 Zr
• Calculated formula: F6 K2 Zr
• Title of publication: Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
• Authors of publication: Lubomir Smrcok; Armel Le Bail; Miroslav Boca
• Journal of publication: Personal communication to COD
• Year of publication: 2016
• a: 6.33605 ± 0.00002 Å
• b: 6.33605 ± 0.00002 Å
• c: 9.29458 ± 0.00005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 373.136 ± 0.003 ų
• Cell temperature: 473 K
• Ambient diffraction temperature: 473 K
• Number of distinct elements: 3
• Space group number: 129
• Hermann-Mauguin space group symbol: P 4/n m m :2
• Hall space group symbol: -P 4a 2a
• Residual factor R(I) for significantly intense reflections: 5.102
• Goodness-of-fit parameter for all reflections: 2.293
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.826946 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No