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Information card for entry 4003638
Preview
| Coordinates | 4003638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ba2 H I3 Mo O13 |
|---|---|
| Calculated formula | Ba2 H I3 Mo O13 |
| Title of publication | Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution |
| Authors of publication | Huang, Qian-Ming; Hu, Chun-Li; Yang, Bing-Ping; Tang, Ru-Ling; Chen, Jin; Fang, Zhi; Li, Bingxuan; Mao, Jiang-Gao |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 7.4132 ± 0.0008 Å |
| b | 7.5123 ± 0.0007 Å |
| c | 10.9503 ± 0.0015 Å |
| α | 90° |
| β | 105.547 ± 0.012° |
| γ | 90° |
| Cell volume | 587.51 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254556 (current) | 2020-07-25 | cif/ Adding structures of 4003638 via cif-deposit CGI script. |
4003638.cif |
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