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Information card for entry 4003629
Preview
| Coordinates | 4003629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Bi3 F O14 Se5 |
|---|---|
| Calculated formula | Bi3 F O14 Se5 |
| Title of publication | Bi3(SeO3)3(Se2O5)F: A Polar Bismuth Selenite Fluoride with Polyhedra of Highly Distortive Lone Pair Cations and Strong Second-Harmonic Generation Response |
| Authors of publication | Chung, Jee Yoon; Jo, Hongil; Yeon, Seongbeom; Byun, Hye Ryung; You, Tae-Soo; Jang, Joon I.; Ok, Kang Min |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 6.8852 ± 0.0005 Å |
| b | 7.26 ± 0.0005 Å |
| c | 14.7694 ± 0.0009 Å |
| α | 90° |
| β | 97.2854 ± 0.0019° |
| γ | 90° |
| Cell volume | 732.31 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254316 (current) | 2020-07-16 | cif/ Adding structures of 4003629 via cif-deposit CGI script. |
4003629.cif |
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