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Information card for entry 7228849
Preview
| Coordinates | 7228849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | K P S4 Sr |
|---|---|
| Calculated formula | K P S4 Sr |
| SMILES | [K+].[Sr+2].[S-]P(=S)([S-])[S-] |
| Title of publication | Wide band gap design of new chalcogenide compounds: KSrPS4 and CsBaAsS4 |
| Authors of publication | Jiang, Jianqiao; Mei, Dajiang; Gong, Pifu; Lin, Zheshuai; Zhong, Junbo; Wu, Yuandong |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 60 |
| Pages of publication | 38044 |
| a | 16.8214 ± 0.0009 Å |
| b | 6.6274 ± 0.0005 Å |
| c | 6.5585 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 731.16 ± 0.08 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228849.cif |
| 199496 | 2017-08-03 | cif/ Adding structures of 7228848, 7228849 via cif-deposit CGI script. |
7228849.cif |
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Users of the data should acknowledge the original authors of the
structural data.