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Information card for entry 4306938
Preview
| Coordinates | 4306938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | O3 Te Tl2 |
|---|---|
| Calculated formula | O3 Te Tl2 |
| SMILES | [Tl+].[Tl+].[O-][Te](=O)[O-] |
| Title of publication | Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone Pair Distortion |
| Authors of publication | Franziska Rieger; Anja-Verena Mudring |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 446 - 452 |
| a | 16.646 ± 0.002 Å |
| b | 11.094 ± 0.002 Å |
| c | 5.2417 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 968 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 50 |
| Hermann-Mauguin space group symbol | P b a n :2 |
| Hall space group symbol | -P 2ab 2b |
| Residual factor for all reflections | 0.1866 |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for significantly intense reflections | 0.1829 |
| Weighted residual factors for all reflections included in the refinement | 0.2313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306938.cif |
| 270822 | 2021-11-23 | cif/4: Fixing Z values and formulae |
4306938.cif |
| 179107 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69. |
4306938.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306938.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306938.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4306938.cif |
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Users of the data should acknowledge the original authors of the
structural data.