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Information card for entry 4003957
Preview
| Coordinates | 4003957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Cs2 F5 I Mo O4 |
|---|---|
| Calculated formula | Cs2 F5 I Mo O4 |
| 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 | 12.2153 ± 0.0006 Å |
| b | 10.4656 ± 0.0004 Å |
| c | 7.856 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1004.31 ± 0.08 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.807 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266692 (current) | 2021-06-26 | cif/ Adding structures of 4003957 via cif-deposit CGI script. |
4003957.cif |
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Users of the data should acknowledge the original authors of the
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