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Information card for entry 4003499
Preview
| Coordinates | 4003499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Cu P S4 Zn |
|---|---|
| Calculated formula | Cu P S4 Zn |
| Title of publication | Molecular Construction from AgGaS2 to CuZnPS4: Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement |
| Authors of publication | Li, Zhuang; Zhang, Shengzi; Huang, Zhiwei; Zhao, Li-Dong; Uykur, Ece; Xing, Wenhao; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 5.498 ± 0.0004 Å |
| b | 5.498 ± 0.0004 Å |
| c | 9.211 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 278.43 ± 0.04 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 121 |
| Hermann-Mauguin space group symbol | I -4 2 m |
| Hall space group symbol | I -4 2 |
| Residual factor for all reflections | 0.019 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0495 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.302 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249451 (current) | 2020-03-18 | cif/ Adding structures of 4003499 via cif-deposit CGI script. |
4003499.cif |
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Users of the data should acknowledge the original authors of the
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