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Information card for entry 7233735
Preview
| Coordinates | 7233735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ba4 Cl Ge3 Na S10 |
|---|---|
| Calculated formula | Ba4 Cl Ge3 Na S10 |
| SMILES | [Ge]1(S[Ge](S[Ge](S1)([S-])[S-])([S-])[S-])([S-])[S-].[Ba+2].[S-2].[Na+].[Ba+2].[Cl-].[Ba+2].[Ba+2] |
| Title of publication | Noncentrosymmetric chalcohalide NaBa4Ge3S10Cl with large band gap and IR NLO response |
| Authors of publication | Kai Feng; Lei Kang; Zheshuai Lin; Jiyong Yao; Yicheng Wu |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 4590 - 4596 |
| a | 9.7653 ± 0.0002 Å |
| b | 9.7653 ± 0.0002 Å |
| c | 12.0581 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 995.82 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218123 (current) | 2019-09-10 | cif/ Adding structures of 7233735 via cif-deposit CGI script. |
7233735.cif |
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Users of the data should acknowledge the original authors of the
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