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Information card for entry 1550650
Preview
| Coordinates | 1550650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ge Na2 S4 Sr |
|---|---|
| Calculated formula | Ge Na2 S4 Sr |
| SMILES | [S-][Ge]([S-])([S-])[S-].[Na+].[Na+].[Sr+2] |
| Title of publication | Concurrently wide bandgaps and good nonlinear optical responses in A2SrMIVS4 (A = Li, Na; MIV = Ge, Sn) as new potential infrared nonlinear optical materials |
| Authors of publication | Wu, Kui; Chu, Yu; Yang, Zhihua; Pan, Shilie |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 23.5427 ± 0.0014 Å |
| b | 23.5427 ± 0.0014 Å |
| c | 6.9458 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3334 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213840 (current) | 2019-02-26 | cif/ Adding structures of 1550650, 1550651, 1550652, 1550653 via cif-deposit CGI script. |
1550650.cif |
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Users of the data should acknowledge the original authors of the
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