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Information card for entry 3500045
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| Coordinates | 3500045.cif |
|---|---|
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500045.cif |
| 188672 | 2016-11-25 | cif/ Adding structures of 3500045 via cif-deposit CGI script. |
3500045.cif |
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Users of the data should acknowledge the original authors of the
structural data.