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Information card for entry 4003958
Preview
| Coordinates | 4003958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | F5 I Mo O4 Rb2 |
|---|---|
| Calculated formula | F5 I Mo O4 Rb2 |
| Title of publication | A2MoO2F3(IO2F2) (A = Rb, Cs): Strong Nonlinear Optical Responses and Enlarged Band Gaps through Fluorine Incorporation |
| Authors of publication | Hu, Yilei; Jiang, Xingxing; Wu, Chao; Huang, Zhipeng; Lin, Zheshuai; Humphrey, Mark G.; Zhang, Chi |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2021 |
| a | 11.806 ± 0.0013 Å |
| b | 10.1279 ± 0.0013 Å |
| c | 7.6661 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 916.64 ± 0.18 Å3 |
| Cell temperature | 289 ± 2 K |
| Ambient diffraction temperature | 289 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.1578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266693 (current) | 2021-06-26 | cif/ Adding structures of 4003958 via cif-deposit CGI script. |
4003958.cif |
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